Faculty Profiles - TSURUTA Kenji

MISC - TSURUTA Kenji

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Robust and Reconfigurable Waveguide Design in Valley-Topological Phononic Crystals Reviewed

Md. Shuzon Ali, Yusuke Hata, Motoki Kataoka, Masaaki Misawa, Kenji Tsuruta

International Conference on Processing and Manufacturing of Advanced Materials Processing, Fabrication, Properties, Applications - THERMEC 2023 12 888 - 894 2023.12

Optical-Property Prediction of Digital Metamaterials with Reservoir Computing

目黒智也, 佐藤郷介, 三澤賢明, 藤森和博, 鶴田健二

電気・情報関連学会中国支部連合大会講演論文集(CD-ROM) 72nd 2021

フォノニック結晶中の超音波伝搬と光学的可視化評価 (超音波)

真鍋健輔, 石川篤, 神田岳文, 鶴田健二

電子情報通信学会技術研究報告 = IEICE technical report : 信学技報 117 ( 155 ) 67 - 69 2017.7

超音波・弾性波の非相反伝搬機構の設計 Invited

鶴田健二

超音波TECHNO 29 ( 6 ) 70 - 73 2017.6

メタ表面構造を用いた吸音およびエナジーハーべスティングデバイスの設計 (超音波)

小林祐太, 石川篤, 鶴田健二

電子情報通信学会技術研究報告 = IEICE technical report : 信学技報 116 ( 169 ) 15 - 17 2016.7

1P1-8 Rectification of Lamb wave propagation in thin plates with piezo-dielectric periodic structures

Iwasaki Yuhei, Tsuruta Kenji, Ishikawa Atsushi

Proceedings of Symposium on Ultrasonic Electronics 36 "1P1 - 8-1"-"1P1-8-2" 2015.11

3P1-7 Design of Acoustic Metasurface toward a Perfect Absorber

Kobayashi Yuta, Tsuruta Kenji, Ishikawa Atsushi

Proceedings of Symposium on Ultrasonic Electronics 36 "3P1 - 7-1"-"3P1-7-2" 2015.11

302 Molecular dynamics analysis on graphite/resin interface modification

YONEI Ryota, TSURUTA Kenji, ISHIKAWA Atsushi

The Computational Mechanics Conference 2015 ( 28 ) "302 - 1"-"302-2" 2015.10

301 Design of Acoustic Metasurface toward a Perfect Sound Absorber

Kobayashi Yuta, Tsuruta Kenji, Ishikawa Atsushi

The Computational Mechanics Conference 2015 ( 28 ) "301 - 1"-"301-2" 2015.10

グラフェンプラズモニクス

月刊OPTRONICS 34 ( 12 ) 75 - 80 2015

2P1-9 Design and visualization of ultrasonic wave in phononic structure for efficient energy transmission(Poster Session)

Tsubouchi Kazuya, Ishikawa Atsushi, Fujimori Kazuhiro, Tsuruta Kenji

Proceedings of Symposium on Ultrasonic Electronics 35 225 - 226 2014.12

Language：English Publisher：Steering committee of symposium on ultrasonic electronics

In this paper, we discussed the design of the ultrasonic WPT system, consisting of impedance-matched transducers, phononic-crystal structure, and the Schlieren optical measurement system. The transducers we designed show 60% energy-transmission efficiency at 1.2MHz. The phononic structure is designed via phonon-band analysis and fabricated by using 3D printer for controlling ultrasonic wave. The Schlieren optical measurement system is also designed for analyzing actual wave propagation in water at MHz regime without disturbing the wave propagation.

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Acoustic Wave on Piezoelectric Semiconductor Film via Large-scale Molecular Dynamics Analysis

Hikata Ryo, Tsuruta Kenji, Ishikawa Atsushi

The Computational Mechanics Conference 2014 ( 27 ) 318 - 319 2014.11

Terahertz Wave Response of Graphene Periodic Structure using FDTD Method

Yatooshi Takumi, Ishikawa Atsushi, Tsuruta Kenji

The Computational Mechanics Conference 2014 ( 27 ) 323 - 324 2014.11

酸素ポテンシャル勾配下におけるアルミナ粒界拡散に関する理論解析

小川貴史, 桑原彰秀, CRAIG Fisher, 森分博紀, 北岡諭, 松永克志, 鶴田健二

日本金属学会講演概要(CD-ROM) 154th 2014

オーバーサイズ円形導波路内における超音波無線電力伝送

田所正昭, 坪内和也, 藤森和博, 鶴田健二, 深野秀樹

応用物理学会秋季学術講演会講演予稿集(CD-ROM) 75th 2014

樹脂製フォノニック結晶による超音波エネルギー輸送・収穫:負の屈折と音響レンズ効果

田所正昭, 高見裕文, 羽井佐浩気, 鶴田健二, 藤森和博, 深野秀樹

応用物理学会春季学術講演会講演予稿集(CD-ROM) 61st 2014

2420 Effect of Dopant Segregation into Dislocation Core in Alumina : A Hybrid Quantum/Classical Molecular Dynamics

Asano Tatsunao, Takata Kazuaki, Tsuruta Kenji, Fujimori Kazuhiro

The Computational Mechanics Conference 2013 ( 26 ) "2420 - 1"-"2420-2" 2013.11

2414 Local Electronic States in CNT/GaAs Hetero Solar Cell :An Ab-initio Study

ITAMI Masahiko, TSURUTA Kenji

The Computational Mechanics Conference 2013 ( 26 ) "2414 - 1"-"2414-2" 2013.11

28pXZB-4 Effect of Dopant Segregation into Dislocation Core in Alumina : A Hybrid Quantum/Classical Molecular Dynamics Analysis

Takata K., Tsuruta K., Fujimori K.

Meeting abstracts of the Physical Society of Japan 68 ( 1 ) 1045 - 1045 2013.3

27aXK-5 First-principles Calculation of Electronic States in Carbon Nanotube/GaAs Interface : Carrier Transfer and Impurity Effects

Itami M., Tsuruta K., Fujimori K., Fukano H.

Meeting abstracts of the Physical Society of Japan 68 ( 1 ) 985 - 985 2013.3

B-1-15 A Consideration about Influence of Capacitance of Diode under the State of Rectifying Operation at Microwave Frequency

Taniguchi Mamoru, Wagi Teruhiko, Fujimori Kazuhiro, Tsuruta Kenji

Proceedings of the IEICE General Conference 2013 ( 1 ) 15 - 15 2013.3

B-1-26 A Fundamental Investigation of Operating Condition for Highly Efficient RF-DC Conversion Circuit by Using Genetic Algorithm

Ota Kosuke, Kondo Yoshihiro, Fujimori Kazuhiro, Tsuruta Kenji

Proceedings of the IEICE General Conference 2013 ( 1 ) 26 - 26 2013.3

第一原理計算に基づくアルミナ粒界における空孔形成と拡散挙動の解析

小川貴史, 桑原彰秀, FISHER Craig A. J., 森分博紀, 松永克志, 鶴田健二, 北岡諭

日本セラミックス協会秋季シンポジウム講演予稿集(CD-ROM) 26th 2013

アルミナ結晶中のらせん転位近傍への不純物偏析:ハイブリッド量子/古典分子動力学解析

浅野立直, 高田和明, 鶴田健二, 藤森和博

日本機械学会計算力学講演会論文集(CD-ROM) 26th 2013

フォノニック結晶レンズのFDTD解析と超音波実験

田所正昭, 羽井佐浩気, 管野祐輔, 藤森和博, 鶴田健二, 深野秀樹

日本機械学会計算力学講演会論文集(CD-ROM) 26th 2013

CNT/GaAsヘテロ太陽電池の第一原理電子状態解析

伊丹雅彦, 鶴田健二, 藤森和博, 深野秀樹

日本機械学会計算力学講演会論文集(CD-ROM) 26th 2013

1602 Design of High-Efficiency/Wideband Transducer for Ultrasonic Wireless Power Transmission System

TOMINAGA Shota, TANDA Koichiro, FUJIMORI Kazuhiro, TSURUTA Kenji, NOGI Sigeji

The Computational Mechanics Conference 2012 ( 25 ) 612 - 613 2012.10

2102 Large Scale Molecular Dynamics Analysis on Stability of Screw Dislocation in Alumina

Takata Kazuaki, Tsuruta Kenji, Fujimori Kazuhiro

The Computational Mechanics Conference 2012 ( 25 ) 174 - 175 2012.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

Using large-scale molecular dynamics simulation, we investigate the stability of screw dislocation in α-alumina. Energies of perfect and partial screw dislocations in α-alumina crystal are compared at several temperatures. In the case of screw dislocation results reveal that perfect dislocation in alumina is more stable than partial dislocations. This result is consistent with the experimental observations in that the screw dislocation in alumina is stable against dissociation into partials. We also evaluate the temperature dependence of rigidity modulus of alumina from the stress-distribution calculations.

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2106 Hybrid MC/MD simulation of grain boundary segregation in semiconductor/ceramic materials

SUGAHARA Kazuhito, TAKATA Kazuaki, TSURUTA Kenji, FUJIMORI Kazuhiro

The Computational Mechanics Conference 2012 ( 25 ) 182 - 183 2012.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

We demonstrate the effectiveness of a hybrid Monte Carlo (MC)/molecular dynamics (MD) method in analysis of grain-boundary segregation, a long-time phenomenon from the atomistic-simulation point of view. The Σ9 coincidence grain boundary of Si crystal is adopted as a testbed for the method. We find an efficient sampling of hopping diffusion of a vacancy in the system can be achieved, while the internal energy evaluated from the MD runs at the same temperature as the MC simulation includes the structural relaxation of the system at the temperature.

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2113 Electronic states and transport properties in carbon nanotube/GaAs interface using first-principles calculation

ITAMI Masahiko, TSURUTA Kenji, Fujimori Kazuhiro

The Computational Mechanics Conference 2012 ( 25 ) 198 - 199 2012.10

B-9-2 Comparison of the conversion efficiency in a series type and a shunt type RF-DC conversion circuit

Ota Kosuke, Wagi Teruhiko, Fujimori Kazuhiro, Tsuruta Kenji

Proceedings of the IEICE General Conference 2012 ( 2 ) 312 - 312 2012.3

CS-6-5 An Automatic Design for The RF-DC Conversion Circuit by using Genetic Algorithm

Kondo Yoshihiro, Fujimori Kazuhiro, Tsuruta Kenji

Proceedings of the IEICE General Conference 2012 ( 1 ) "S - 23"-"S-24" 2012.3

BCS-1-1 Characteristics of a RF-DC Conversion Circuit using a GaN Diode for Microwave Rectification

WAGI Teruhiko, TAMARU Shoichi, FUJIMORI Kazuhiro, TSURUTA Kenji, NOGI Shigeji, OZAWA Yuichiro, FURUKAWA Minoru, FUJIWARA Teruo

Proceedings of the IEICE General Conference 2012 ( 1 ) "S - 57"-"S-58" 2012.3

C-11-1 Structure and Electronic State on Dislocations in 4H-SiC : Tight-binding and First-principles Simulations

Morisada Tomofumi, Hamasaki Fusanori, Tsuruta Kenji

Proceedings of the IEICE General Conference 2012 ( 2 ) 70 - 70 2012.3

The Conversion efficiency analysis of a shunt form RF-DC conversion circuit with the equivalent circuit parameter of a diode

WAGI Teruhiko, TAMARU Shoichi, KONDO Yoshihoiro, FUJIMORI Kazuhiro, TSURUTA Kenji

111 ( 412 ) 201 - 206 2012.1

Language：Japanese Publisher：The Institute of Electronics, Information and Communication Engineers

The device called Rectenna as an antenna for Receive Antenna of radio electric power transmission is used. The RF-DC conversion circuit of high conversion efficiency which is a component of Rectenna cause wireless power transimission of high transmission efficiency. In this paper, The conversion efficiency analysis of RF-DC conversion circuit in change of component oh the diode are investigated to clarify the characteristic of the diode for obtaining highly efficiency conversion circuit.

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超音波無線電力伝送のための高効率なトランスデューサの設計と開発

堀祐貴, 藤森和博, 鶴田健二, 野木茂次

電気学会論文誌Ｃ 132 ( 3 ) 337 - 343 2012

Design and Development of Highly Efficient Transducer for Ultrasonic Wireless Power Transmission System

Yuki Hori, Kazuhiro Fujimori, Kenji Tsuruta, Shigeji Nogi

IEEJ Trans. Electronics, Information and Systems 132 ( 3 ) 337 - 343 2012

Optically-powered voltage-supply-device for effective utilization of optical energy in the fiber-to-the-home network

Hideki Fukano, Takeshi Shinagawa, Kenji Tsuruta

IEEJ Transactions on Electronics, Information and Systems 132 ( 4 ) 495 - 499 2012

Language：English Publisher：Institute of Electrical Engineers of Japan

An optically powered device with using InGaAs-Photodiode has been developed. This study aims to harvest light energy (2.8∼500 μW) from the FTTH (Fiber To The Home) network and to utilize it for operating remote sensors without external energy sources. First, we designed and evaluated the characteristics of the booster circuit and confirmed that it could boost an input voltage of 0.3 V to 3.0 V. Next, we also evaluated the characteristics of InGaAs photodiode and confirmed that it can output a voltage over 0.3 V at 10-μW input light. We demonstrate that a ready-made sensor can be operated with an input optical power as low as 10 μW. © 2012 The Institute of Electrical Engineers of Japan.

DOI： 10.1541/ieejeiss.132.495

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Optically-powered voltage-supply-device for effective utilization of optical energy in the fiber-to-the-home network

Hideki Fukano, Takeshi Shinagawa, Kenji Tsuruta

IEEJ Transactions on Electronics, Information and Systems 132 ( 4 ) 495 - 499 2012

Language：English Publisher：Institute of Electrical Engineers of Japan

DOI： 10.1541/ieejeiss.132.495

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機能元素解析のための大規模有限温度分子動力学シミュレーション

セラミックス 47 ( 7 ) 489 - 493 2012

Large-scale Molecular Dynamics on Screw Dislocation in Alumina

Kazuaki Takata, Akihiro Hayashi, Kenji Tsuruta

AMTC Letters 3 132 - 133 2012

Phononic-crystal acoustic lens by design for energy-transmission devices

Yusuke Kanno, Kenji Tsuruta, Kazuhiro Fujimori, Hideki Fukano, Shigeji Nogi

IEEJ Transactions on Electronics, Information and Systems 132 ( 5 ) 686 - 690 2012

Language：English Publisher：Institute of Electrical Engineers of Japan

Lens effect of acoustic wave in two-dimensional (2D) phononic crystal is studied by numerical simulation based on the finite-difference time-domain (FDTD) method. We calculate the phonon band structure of 2D phononic crystals, consisting of metal/ceramic cylinders placed periodically in water. Lens effect is observed for far-field wave in the phononic crystals with two-layered and graded-index structure. We compare the focal intensity and the energy transmission efficiency in these numerical experiments, and show that a novel energy-transmission device can be designed using phononic crystals. © 2012 The Institute of Electrical Engineers of Japan.

DOI： 10.1541/ieejeiss.132.686

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1502 Ab Initio Simulation for Structure and Optical Response of Gemini-HBC

Shimizu Tatsuki, Tsuruta Kenji, Fukano Hideki

The Computational Mechanics Conference 2011 ( 24 ) 471 - 473 2011.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

A graphite nanotube is composed of Gemini type hexabenzocoronene (Gemini-HBC) as the hole-transport layer and the fullerene as the electron-transport layer. We study the doping effect on the electronic properties of Gemini-HBC to make the absorption peak broader, expecting to cover an unharvested energy resource. Here we assume that structure of doped Gemini-HBC is well represented by substituting dopant atom to one of carbon sites. Calculations of the energy and absorption spectrum are performed by the ab-initio computational method. As a result, the absorption peak of the Gemini-HBC is about 0.5μm, whereas the first and second peaks for doped Gemini-HBC are also approximately 0.5μm. In addition, the absorption spectrum of F-doped Gemini-HBC has an additional peak around 0.95μm, implying the sunlight with the longer wavelength may be absorbed.

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1508 Diffusion barrier of Li in carbon-based anode material in Li-ion secondary battery via ab-initio and hybrid quantum/classical molecular-dynamics method

INAGAKI Yosuke, TSURUTA Kenji

The Computational Mechanics Conference 2011 ( 24 ) 485 - 486 2011.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

Lithium ion battery (LiB) is widely used in portable electronic devices, such as cellular phones and laptop computers. Recently, needs for higher efficiency of the battery has been increasing rapidly due to the demand for electric and hybrid electric vehicle. At present, anode of LiB is mainly made of graphite. Recently, graphene has been attracting more attention as an alternative anode material. The effect of impurity doping to graphene has also been investigated recently. To optimize the materials combination for the anode applications microscopic mechanisms of such enhancement of electric capacity in LiB have to be identified. Using an ab-initio computational method, based on the density-functional theory, and its hybridized method with the classical molecular dynamics, we investigate dynamical behavior, such as diffusion processes, of Li atom in the carbon based materials with pristine, defected, and doped graphene.

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1503 Large Scale Molecular Dynamics Analysis on Vacancy Interaction in Si Crystal

TAKATA Kazuaki, TSURUTA Kenji

The Computational Mechanics Conference 2011 ( 24 ) 474 - 475 2011.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

Vacancy interaction in Si crystal is studied by molecular-dynamics simulations. Using tight-binding molecular dynamics and classical molecular dynamics methods, we calculate an effective interaction potential of Si vacancy pair in bulk and in a thin slab at several temperatures. In the case of vacancy pair in bulk crystal, results reveal that there is an effective "capture radius" of the vacancies at around 8 Åat 300K and 13 Å at 600K and 1000K. Stable structure and electronic states around the vacancies in Si slab near the surface are qualitatively different from their bulk properties, reflecting a proximity surface electronic state. Results of diffusion behavior and interaction potential of the vacancy pair in the slab at finite temperatures are also reported.

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22aGQ-10 Molecular Dynamics Analysis on Vacancy Interaction near Surface and Interface in Si Crystal

Takata K., Tsuruta K., Ogawa T., Iyetomi H.

Meeting abstracts of the Physical Society of Japan 66 ( 2 ) 981 - 981 2011.8

27pTJ-10 Analyses on spin-orbit coupling effects of a silicon single vacancy via DFT calculations

Ogawa Takafumi, Tsuruta Kenji, Iyetomi Hiroshi, Nemoto Yuichi, Yamada-Kaneta Hiroshi, Goto Terutaka

Meeting abstracts of the Physical Society of Japan 66 ( 1 ) 979 - 979 2011.3

フォノニック結晶による超音波の音響レンズ効果とエネルギー輸送効率

菅野祐輔, 笠井祐樹, 鶴田健二, 藤森和博, 深野秀樹, 野木茂次

日本機械学会計算力学講演会論文集(CD-ROM) 24th 2011

半導体結晶表面における弾性波伝搬の大規模分子動力学シミュレーション

藥師川裕貴, 鶴田健二, 藤森和博

日本機械学会計算力学講演会論文集(CD-ROM) 24th 2011

26aWZ-12 Analyses localized electron orbitals around a silicon single vacallcy via DFT calculations

Ogawa Takafumi, Tsuruta Kenji, Iyetomi Hiroshi, Nemoto Yuichi, Yamada-Kaneta Hiroshi, Goto Terutaka

Meeting abstracts of the Physical Society of Japan 65 ( 2 ) 928 - 928 2010.8

20aHT-10 Multiscale Analysis on Impurity Segregation to Dislocation in Alumina

Tsuruta K., Koyama T., Ogata S., Hyodo S.

Meeting abstracts of the Physical Society of Japan 65 ( 1 ) 971 - 971 2010.3

Parallel FDTD simulations on optical and acoustic metamaterials

Kenji Tsuruta, Shinji Nagai, Ryosuke Umeda, Tomoyuki Kurose, Noriaki Maetani

Materials Research Society Symposium Proceedings 1223 1223-EE06 2010

Ab Initio Simulation for Structure and Optical Response of Gemini-HBC

Tatsuki Shimizu, Kenji Tsuruta

447 - 450 2010

108 Hybrid Quantum/Classical Molecular-Dynamics Study on Dislocation Motion and Nanodopant Effects in Alumina

TSURUTA Kenji, HAYASHI Akihiro, KOYAMA Toshiyuki, OGATA Shuji, HYODO Shiaki

The Computational Mechanics Conference 2009 ( 22 ) 390 - 391 2009.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al_2O_3. Inter-core interactions between a dissociated partial pair are evaluated by a million-atom classical molecular dynamics. The interactions consists of a short-ranged repulsion due to the elastic interaction between two singular points and a long-ranged attraction due to the stacking-fault formed between the two partials. The atomic rearrangements in the full and in the partial dislocation cores are analyzed by a hybrid quantum/classical molecular dynamics method. The local electronic structure in the dislocation core is evaluated by the density-functional method applied for a quantum-cluster region in the hybrid simulation. Effects of a doped Si atom segregated to the dislocation core are also analyzed.

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1701 An FDTD Analysis of Light Confined Structure by Electromagnetic Metamaterials

NAGAI Shinji, TSURUTA Kenji, TOTSUJI Chieko

The Computational Mechanics Conference 2009 ( 22 ) 452 - 453 2009.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

Using the two dimensional Finite Difference Time Domain method, we demonstrate a light-confinement phenomenon by a structure composed of a negative-refractive-indexed (NRI) material. The structure, consisting of triangular lattice of mediums with a NRI and a normal material, is designed to confine an incident light by peculiar refractions at the materials boundaries. To model realistically the NRI material, we introduce the Drude-Lorentz model for the dielectric response at optical frequencies. The effects of dielectric loss in the NRI medium on the confinement efficiency of the proposed structure is reported.

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1706 Numerical Simulation of Acoustic Wave in a Two-Dimensional Phononic Crystal : Negative Refraction and Lens Effect

MAETANI Noriaki, TSURUTA Kenji, TOTSUJI Chieko

The Computational Mechanics Conference 2009 ( 22 ) 462 - 463 2009.10

Language：Japanese Publisher：The Japan Society of Mechanical Engineers

Lens effect of acoustic waves in a two-dimensional (2D) phononic crystal is studied by numerical simulation based on the finite-difference time-domain (FDTD) method. We calculate the phonon band structure of 2D phononic crystals, consisting of metal cylinders placed periodically in water. Lens effect is observed by the negative refraction of acoustic waves, which results in acoustic waves refocused at the point outside the crystal. To increase the focal intensity, we introduce a 2D phononic crystal shield with a different composition of material, which reflects incident acoustic waves from the source. We show how the focal intensity is improved by using the 2D phononic crystal shield.

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25aPS-131 Analysis of Defect Orbital by Ab-initio Simulations and Elastic Softening in Silicon

Ogawa T., Tsuruta K., Iyetomi H., Goto T., Yamada-Kaneta H.

Meeting abstracts of the Physical Society of Japan 64 ( 2 ) 446 - 446 2009.8

27aRB-11 Strain field and elastic properties of vacancy in silicon : Classical and tight-binding molecular dynamics simulations

Ogawa T., Tsuruta K., Iyetomi H., Goto T., Yamada-Kaneta H.

Meeting abstracts of the Physical Society of Japan 64 ( 1 ) 932 - 932 2009.3

30aSK-11 Transfer of quantum information and creation of entanglement by coupled spin chains

Chai H., Totsuji H., Totsuji C., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 64 ( 1 ) 182 - 182 2009.3

Multiscale Simulations for Atomic-scale Modification of Nanomaterials

TSURUTA Kenji, KOYAMA Toshiyuki, KOBAYASHI Ryo, OGATA Shuji, HYODO Shiaki

Bulletin of the Japan Institute of Metals 48 ( 6 ) 303 - 306 2009

Multiscale Simulations for Atomic-scale Modification of Nanomaterials

Kenji Tsuruta, Toshiyuki Koyama, Ryo Kobayashi, Shuji Ogata, Shiaki Hyodo

Materia Japan 48 ( 6 ) 303 - 306 2009

21aRB-10 Revisit to the Ground State for a Single Vacancy in Crystal Silicon

Ogawa T., Tsuruta K., Iyetomi H., Goto T., Kaneta H. Y.

Meeting abstracts of the Physical Society of Japan 63 ( 2 ) 868 - 868 2008.8

22pRB-5 Analysis of Electron Systems by Classical Mapping : Wigner Crystallization of Two-Dimensional Electrons in a Finite Domain

Miyake T., Totsuji C., Nakanishi K., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 63 ( 2 ) 239 - 239 2008.8

20pZD-10 Transfer of quantum information and creation of entanglement by coupled spin chains

Totsuji H., Chai H., Totsuji C., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 63 ( 2 ) 106 - 106 2008.8

21pRB-5 Revisit to the Nature of an Isolated Vacancy in Silicon : Large-scale Density-functional Calculations

Tsuruta Kenji

Meeting abstracts of the Physical Society of Japan 63 ( 2 ) 876 - 876 2008.8

24pYF-6 Temperature dependence of elastic constants of Si crystal with vacancy : TBMD and DFT analyses

Ogawa T., Tsuruta K., Iyetomi H, Goto T., Kaneta H., Totsuji C., Totsuji H.

Meeting abstracts of the Physical Society of Japan 63 ( 1 ) 937 - 937 2008.2

23aTE-6 CHNC simulations of 2D-electron fluid at finite temperatures

Totsuji C., Nakanishi K., Miyake T., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 63 ( 1 ) 260 - 260 2008.2

22aWA-11 Analysis of Electron Systems by Classical Mapping : Spin Polarization of Two-Dimensional Electrons in a Finite Domain

Miyake T., Nakanishi K., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 62 ( 2 ) 284 - 284 2007.8

22pTD-10 Electronic States and Vibrational Modes of Atomic Vacancy in Si Crystal : Ab Initio and Tight-binding Calculations

Tsuruta K., Ogawa T., Iyetomi H, Goto T., Kaneta H, Totsuji C., Totsuji H.

Meeting abstracts of the Physical Society of Japan 62 ( 2 ) 994 - 994 2007.8

19pWB-10 Ground State of Two-Dimensional Electron Systems : Molecular Dynamics Simulation Based on Classical Mapping

Nakanishi Kenta, Totsuji Chieko, Miyake Takashi, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 62 ( 1 ) 269 - 269 2007.2

19pQE-16 Oscillation Spectrum in Spherical Coulomb and Yukawa Clusters

Ogawa Takafumi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 62 ( 1 ) 210 - 210 2007.2

Multiscale molecular dynamics simulations of nanostructured materials

Kenji Tsuruta, Atsushi Uchida, Chieko Totsuji, Hiroo Totsuji

THERMEC 2006, PTS 1-5 539-543 2804 - + 2007

Language：English Publisher：TRANS TECH PUBLICATIONS LTD

We present some attempts to simulate nanoscale phenomena, which involve different length-scales and time-scales, using multiscale molecular-dynamics approaches. To simulate realistically an impurity-segregated nanostructure, we have developed the hybrid quantum/classical approach, The method can describe seamlessly both dynamical changes of local chemical bonding and nanoscale atomic relaxations. We apply the method to hydrogen diffusion in Si grain boundary. We find that the hydrogen is strongly trapped in (001)Sigma 5 twist boundary below 1000K, whereas it starts diffusing along the grain boundary above 1000K. For long-time processes in nanostructure formation, we apply the stochastic-difference-equation method to accelerate the simulations for microstructure evolution. The method bridges the states separated by high-energy barriers in a configuration space by optimizing an action, defined as an error accumulation along a reaction pathway. As an example, a SDE simulation is performed for Cu thin-film formation via nanocluster deposition. We show that the method can be applied effectively to search for the long-time process which involves a rare event due to a large potential barrier between two atomic configurations.

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Structure and melting of clusters of micron-sized particles in plasmas under microgravity : Numerical and theoretical studies

OGAWA Takafumi, TOTSUJI Chieko, TSURUTA Kenji, TOTSUJI Hiroo

23 ( 4 ) 330 - 330 2006.11

25aYB-7 TBMD Simulations of Carbon Nanotube/Ni Interfaces

Tsuruta K., Srivastava Deepak, Totsuji C., Totsuji H.

Meeting abstracts of the Physical Society of Japan 61 ( 2 ) 687 - 687 2006.8

25pYK-10 Hydrogen Diffusion in Si Crystal : Hybrid MD/TBMD Simulations

Tsuruta K., Hamasaki I., Totsuji C., Totsuji H.

Meeting abstracts of the Physical Society of Japan 61 ( 2 ) 806 - 806 2006.8

26aQB-11 Particle Simulations of melting of Three-Dimensional Yukawa clusters

Ogawa Takafumi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 61 ( 2 ) 168 - 168 2006.8

28aXH-11 Parameterization in the classical mapping method for quantum electron liquids

Miyake Takashi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 61 ( 1 ) 284 - 284 2006.3

27aUC-8 Melting of dust particle clusters under microgravity analyzed by Monte Carlo Simulation

Ogawa Takafumi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 61 ( 1 ) 195 - 195 2006.3

Distribution of Electrons in Quantum Dots Analyzed by Classical Mapping and Molecular Dynamics

Takashi Miyake, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Memoirs of the Faculty of Engineering, Okayama University 40 ( 1 ) 40 - 43 2006.1

Melting of Spherical Yukawa Clusters Analyzed by Monte CarloSimulation

Ogawa Takafumi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Memoirs of the Faculty of Engineering, Okayama University 40 ( 1 ) 31 - 35 2006.1

22pXL-14 Analysis of two-dimensional finite electron liquids by classical mapping

Miyake T., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 60 ( 2 ) 216 - 216 2005.8

21pWG-2 Structure of dust particle clusters under microgravity : Analysis based on shell model

Ogawa Takafumi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 60 ( 2 ) 119 - 119 2005.8

Large-scale FDTD Simulations on Parallel Computers : An Application to Photonic-Crystal Devices

HIRAHATA Yoshiaki, TSURUTA Kenji, TOTSUJI Chieko, TOTSUJI Hiroo, FUJIMORI Kazuhiro

24 67 - 70 2005.7

A Consideration for Promotion of Streamlining for Property Analysis of Amplifier at Microwave Range by FDTD Method.

KAWASHIMA Naoto, FUJIMORI Kazuhiro, TSURUTA Kenji, FUJIWARA Koji, NOGI Shigeji

24 63 - 66 2005.7

26pYM-1 TBMD and Hybrid MD/TBMD Simulations of Si Grain Boundaries : Locality of Electronic States and Hydrogen Diffusion

Tsuruta K., Totsuji C., Totsuji H., Ogata S.

Meeting abstracts of the Physical Society of Japan 60 ( 1 ) 918 - 918 2005.3

26pYF-13 Tight-binding approach to electronic dynamics in semiconducting nanostructuree

Kadono K., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 60 ( 1 ) 310 - 310 2005.3

26pXG-7 Structure formation of dust particles under microgravity

Ogawa Takafumi, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 60 ( 1 ) 243 - 243 2005.3

Large-Scale Molecular Dynamics Simulation of CoulombClusters: A Finite-Temperature Analysis

Kanamori Katsuya, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Memoirs of the Faculty of Engineering, Okayama University 39 ( 1 ) 52 - 55 2005.1

Toward Larger-Scale, More Accurate MD Simulations : On A Hybrid Quantum/Classical Approach

TSURUTA Kenji

Journal of the Japan Society of Mechanical Engineers Vol.108, No. 1043 ( 1043 ) 809 - 811 2005

Strategic Application of Asia-Pacific GRID for Ultrascale Materials Simulations

NAKANO Aiichiro, KALIA Rajiv K., VASHISHTA Priya, OGATA Shuji, SEKIGUCHI Satoshi, TANAKA Yoshio, TSURUTA Kenji

Journal of the Japan Society of Mechanical Engineers Vol.108, No. 1043 ( 1043 ) 815 - 817 2005

28aWM-7 Electron Dynamics in Semiconductor Nanowires

Kadono K., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 59 ( 1 ) 286 - 286 2004.3

Tight-binding approach to electron transport in nanostructured semiconductor

Keisuke Kadono, Kenji Tsuruta, Chieko Totsuji, Hiroo Totsuji

Transactions of Materials Reseach Society of Japan 2004

Hydrogen diffusion in Si: A tight-binding molecular dynamics study

Masataka Yokoyama, Chieko Totsuji, Kenji Tsuruta, Hiroo Totsuji

Transactions of Materials Reseach Society of Japan 2004

Parallel TBMD and hybrid MD/TBMD simulations of nanostructured materials

Kenji Tsuruta, Chieko Totsuji, Hiroo Totsuji, Shuji Ogata

Transactions of Materials Reseach Society of Japan 2004

Mechanisms of impury diffusion on Si with a point defect: Tight-binding molecular dynamics simulation

Takahiro Igarashi, Hiroshi Iyetomi, Kenji Tsuruta, Shuji Ogata

Transactions of Materials Reseach Society of Japan 2004

Dynamical Properties of Two-dimensional Dusty Plasmas : A Molecular Dynamics Study

Liman M. S., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 58 ( 2 ) 189 - 189 2003.8

Formation and stability of grain boundaries of nanostructured Si and SiC : Parallel TBMD and hybrid MD/TBMD simulations

Tsuruta K., Oka K., Totsuji C., Totsuji H., Ogata S.

Meeting abstracts of the Physical Society of Japan 58 ( 2 ) 855 - 855 2003.8

Diffusion Mechanisms of Impurities and Point Defects in Silicon : Tight-Binding Molecular Dynamics Simulation

Igarashi T., Iyetomi H., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 58 ( 2 ) 856 - 856 2003.8

Estimation of screening length and electric charge on particles in single-layered dusty plasma crystals

Totsuji Chieko, Liman M. S., Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 58 ( 2 ) 189 - 189 2003.8

Thermodynamic Stability of Dusty Plasmas

Totsuji H., Liman M. S., Totsuji C., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 58 ( 2 ) 189 - 189 2003.8

Molecular Dynamics Simulations of Wave Dispersion Relations in Two Dimensional Yukawa fluids

Liman M. Sanusi, Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 58 ( 1 ) 209 - 209 2003.3

Language：English Publisher：The Physical Society of Japan (JPS)

The dynamical form factor and the wave dispersion relations of the two-dimensional Yukawa fluids are obtained by extensive molecular dynamics simulations for a wide range of coupling and the screening parameters. It is observed that, for weak screening, the transverse wave dispersion has a cut-off at a long wavelength. The simulation results are compared with the earlier theoretical predictions of the Yukawa dispersion relations and good agreement is found in the regimes of interest.

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セラミックス・ナノ微粒子系の原子論的シミュレーション

鶴田健二

粉砕 46号 (平成14年) 別冊,pp.33-36 2003

Stability of amorphous grain boundary of Si:MD/TBMD simulations

Tsuruta K, Miyake T, Ueno H, Totsuji C, Totsuji H

Meeting abstracts of the Physical Society of Japan 57 ( 2 ) 832 - 832 2002.8

25aXR-10 Point Defects and Impurity in Silicon CrystalTight Binding Molecular Dynamics Simulation

Igarashi T., Nomura K., Iyetomi H., Kohayashi M., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 57 ( 1 ) 893 - 893 2002.3

27pXQ-2 Confined Yukawa System: Simulation and Theory of One- and Multi-Component Systems under Microgravity III

Totsuji H., Totsuji C., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 57 ( 1 ) 218 - 218 2002.3

27pXQ-3 Ground States and Structural Transition in Coulomb Clusters

Totsuji C., Kishimoto T., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 57 ( 1 ) 218 - 218 2002.3

Atomic Structure of Grain Boundaries in Diamond : A Tight-Binding Molecular Dynamics Study

FURUBAYASHI T.

Trans. MRS-J 27 305 - 308 2002

原子論/電子論にもとづくナノ微粒子界面現象のシミュレーション

鶴田健二

粉体工学会誌第39巻,第9号,pp.692-702 2002

Confined Yukawa System : Simulation and Theory of One- and Multi-Component Systems under Microgravity II

Totsuji H., Totsuji C., Tsuruta K., Kishimoto T.

Meeting abstracts of the Physical Society of Japan 56 ( 2 ) 139 - 139 2001.9

Madelung Energy of Coulomb Clusters II

Totsuji Hiroo, Kishimoto Tokunari, Totsuji Chieko, Tsuruta Kenji

Meeting abstracts of the Physical Society of Japan 56 ( 2 ) 142 - 142 2001.9

Large-Scale Parallel Molecular Dynamics : Toward Computer-Aided Control of Defects and Interfaces in Materials

Tsuruta K.

Meeting abstracts of the Physical Society of Japan 56 ( 2 ) 798 - 798 2001.9

Tight-Binding Molecular Dynamics Simulation of Impurity Diffusion in Nano-Structured Si

Igarashi T., Nomura K., Iyetomi H., Kobayashi M., Tsuruta K.

Meeting abstracts of the Physical Society of Japan 56 ( 2 ) 788 - 788 2001.9

Sintering and Dielectric Structures of TiO_2 Nanoparticles : Varible-Charge Molecular Dynamics

Ogata S., Iyetomi H., Tsuruta K., Shimojo F.

Meeting abstracts of the Physical Society of Japan 56 ( 2 ) 788 - 788 2001.9

Molecular Dynamics of Yukawa System using the Fast Multipole Method

Kishimoto Tokunari, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Memoirs of the Faculty of Engineering, Okayama University 35 ( 1 ) 77 - 95 2001.3

Sintering Simulation of Nanophase Ceramic by Constant-Pressure Tight-Binding Molecular Dynamics

Tsuruta K., Totsuji H., Totsuji C.

Meeting abstracts of the Physical Society of Japan 56 ( 1 ) 874 - 874 2001.3

Detailed Dynamical Analyses on Sintering Processes of TiO_2 Nanoparticles : Variable-Charge Molecular Dynamics Simulations

Iyetomi Hiroshi, Ogata Shuji, Tsuruta Kenji, Shimojo Fuyuki

Meeting abstracts of the Physical Society of Japan 56 ( 1 ) 846 - 846 2001.3

Quantum Simulation of Hydrogen Plasma : Dynamic Properties

Totsuji H., Nishii Y., Totsuji C., Tsuruta K., Fukumoto I., Chihara J., Yamagiwa M., Tajima T.

Meeting abstracts of the Physical Society of Japan 56 ( 1 ) 179 - 179 2001.3

Madelung Energy of Coulomb Clusters

Kishimoto Tokunari, Totsuji Chieko, Tsuruta Kenji, Totsuji Hiroo

Meeting abstracts of the Physical Society of Japan 56 ( 1 ) 204 - 204 2001.3

Parallel Molecular Dynamics of Coulomb Clusters

T. Kishimoto, C. Totsuji, K. Tsuruta, H. Totsuji

Proceedings of the International Congress on Plasma Physics 2000 2001

Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics on PC clusters

Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo

International Simposia on Materials Science for the 21st Century 2001

Structures of Confined Yukawa System with and without Gravity

C. Totsuji, T. Kishimoto, K. Tsuruta, H. Totsuji

Proceedings of the International Congress on Plasma Physics 2000 2001

Initial stages of sintering of TiO2 nanoparticles: Variable-charge molecular dynamics simulations

S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, A. Nakano, P. Vashishta, R. K. Kalia, C.-K. Loong

Mat. Res. Soc. Symp. Proc. 2001

Parallel Tight-Binding Simulations of Nanophase Ceramics: Atomic and Electronic Transport at Grain Boundaries

K. Tsuruta, H. Totsuji, C. Totsuji

Mat. Res. Soc. Symp. Proc. 2001

ナノ材料シミュレーションの最近の展開

家富洋, 尾形修司, 菊池英明, 下條冬樹, 鶴田健二, 中野愛一郎, R. K. Kalia, P. Vashishta

マテリアルインテグレーション Vol. 14 No. 1, pp.3-8 2001

Confined Yukawa System: Simulation and Theory of One- and Multi- Component Systems under Microgravity

Totsuji H., Kishimoto T., Tsuruta K., Totsuji C.

Meeting abstracts of the Physical Society of Japan 55 ( 2 ) 190 - 190 2000.9

Variable-Charge Molecular Dynamics Simulations for Structure and Space Charge Distribution in Nanophased TiO_2

Iyetomi Hiroshi, Ogata Shuji, Tsuruta Kenji, Simojo Fuyuki

Meeting abstracts of the Physical Society of Japan 55 ( 2 ) 860 - 860 2000.9

Sintering Simulations of SiC Nanocrystals via Tight-binding Molecular Dynamics

Tsuruta K., Totsuji H., Totsui C.

Meeting abstracts of the Physical Society of Japan 55 ( 2 ) 859 - 859 2000.9

Quantum Molecular-Dynamics Simulation of Hydrogen Plasma : Parallelization Strategies and Performance

Tsuruta K., Ueshima Y., Chihara J., Tajima T., Nishii Y., Totsuji C., Totsuji H.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 129 - 129 2000.3

Quantum Simulation of Hydorgen Plasma : Thermodynamic Properties

Nishii Y., Totsuji C., Tsuruta K., Totsuji H., Ueshima Y., Chihara J., Tajima T.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 129 - 129 2000.3

Structure and Melting of Two-Dimensional Dust Crystals (2)

Kamon K., Kishimoto T., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 153 - 153 2000.3

Multicomponent Plasmas in Penning Traps : Parallel Molecular Dynamics of 10^5 ions on PC Cluster

Kishimoto T., Nakano K., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 152 - 152 2000.3

Multicomponent Plasmas in Penning Trap : Relaxation in Strong Magnetic Field

Totsuji H., Kishimoto T., Tsuruta K., Totsuji C.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 152 - 152 2000.3

Analysis of Si/Ge via Nonorthogonal Tight-Binding Method

Shinomiya S., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 857 - 857 2000.3

Simulation on Aggregation of TiO_2 Nano-Particulates : Effects of Surface Charge Layer

Iyetomi Hiroshi, Ogata Shuji, Tsuruta Kenji, Shimojo Fuyuki, Kalia Rajiv K., Nakano Aiichiro, Vashishta Priya

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 864 - 864 2000.3

Tight-binding Molecular Dynamics of SiC : Sintering of Nanocrystals and Extraction Schemes for TB Parameters

Tsuruta K., Totsuji H., Totsuji C., Kohyama M.

Meeting abstracts of the Physical Society of Japan 55 ( 1 ) 865 - 865 2000.3

Variable-charge molecular dynamics of aggregation of TiO2 nanocrystals

S Ogata, H Iyetomi, K Tsuruta, F Shimojo, A Nakano, RK Kalia, P Vashishta

GRAIN BOUNDARY ENGINEERING IN CERAMICS - FROM GRAIN BOUNDARY PHENOMENA TO GRAIN BOUNDARY QUANTUM STRUCTURES 118 79 - 86 2000

Language：English Publisher：AMER CERAMIC SOC

Molecular dynamics (MD) simulations of both rutile and anatase TiO2-nanoclusters (size 60-80 Angstrom) are performed using an environment-dependent interatomic potential developed recently by Ogata et al. [J. Appl. Phys. 86 [16], 3036-3041 (1999)]. In the potential, atomic charges vary dynamically according to the generalized electronegativity-equalization principle. Formation of double-charge layer and enhanced atomic diffusion are observed in surface regions of the free TiO2-nanospheres by inclusion of the atomic-charge variation. Their effects on aggregation processes of TiO2 nanoclusters are investigated through MD simulations.

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Tight-binding molecular dynamics of ceramic nanocrystals using parallel PC cluster

K Tsuruta, H Totsuji, C Totsuji

GRAIN BOUNDARY ENGINEERING IN CERAMICS - FROM GRAIN BOUNDARY PHENOMENA TO GRAIN BOUNDARY QUANTUM STRUCTURES 118 33 - 39 2000

Language：English Publisher：AMER CERAMIC SOC

Tight-binding molecular dynamics (TBMD) simulations are performed to study atomistic/electronic structures and electronic transport in nanocrystalline silicon-carbide ceramic (nc-SiC). The simulations are based on an O(N) algorithm (the Fermi-operator expansion method) for calculating electronic contributions in the energy and forces. The code has been fully parallelized on our Pentium-based parallel machines.
In a sintering simulation of aligned (no tilt or twist) SiC nanocrystals at T approximate to 730 degreesC, we find that a neck is formed promptly without formation of defects. Analyses reveal that unsaturated bonds exist only in grain surfaces accompanying the gap states. In the case of tilted (< 122 >) nanocrystals, surface structures formed before sintering affect significantly the grain-boundary formation. An electrical conductivity of the sintered (aligned) nc-SiC system is estimated via the Kubo-Greenwood formula with tight-binding representation. Effects of surface states on the conductivity is analyzed.

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Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials

S Ogata, H Iyetomi, K Tsuruta, F Shimojo, RK Kalia, A Nakano, P Vashishta

NANOPHASE AND NANOCOMPOSITE MATERIALS III 581 667 - 672 2000

Language：English Publisher：MATERIALS RESEARCH SOCIETY

A new interatomic potential has been developed for molecular-dynamics simulations of TiO2 based on the formalism of Streitz and Mintmire [J. Adhesion Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity-equalization principle. The present potential reproduces various quantities of rutile crystal including vibrational density of states, static dielectric constants, melting temperature, elastic moduli, and surface relaxation. Calculated cohesive-energy and dielectric constants for anatase crystal agree well with experimental data The potential is applied to TiO2 nanoclusters (size 60-80 Angstrom) for both anatase and rutile phases to analyze their equilibrium configuration and space-charge distribution. Stable double-charge layer is found in the surface region of a spherical nanocluster for both rutile and anatase, resulting in enhanced Coulomb-repulsion between the nanoclusters at close proximity.

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Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines

K Tsuruta, H Totsuji, C Totsuji

NANOPHASE AND NANOCOMPOSITE MATERIALS III 581 673 - 678 2000

Language：English Publisher：MATERIALS RESEARCH SOCIETY

Evolution of atomic and electronic structures of silicon-carbide (SiC) nanocrystals during sintering is investigated by a tight-binding molecular dynamics (TBMD) method. An O(N) algorithm (the Fermi-operator expansion method) is employed for calculating electronic contributions in the energy and forces. Simulations are performed on our eight-node parallel PC cluster. In a sintering simulation of aligned (no tilt or twist) SiC nanocrystals at T=1000K we find that a neck is formed promptly without formation of defects. Analyses of local electronic density-of-states (DOS) and effective charges reveal that unsaturated bonds exist only in grain surfaces accompanying the gap states. In the case of tilted (<122>) nanocrystals, surface structures formed before sintering affect significantly the grain-boundary formation.

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25aYL-8 Tight-binding Molecular Dynamics of Sintering of Ceramic Nanocrystals

Tsuruta K, Totsuji H, totsuji C

Meeting abstracts of the Physical Society of Japan 54 ( 2 ) 884 - 884 1999.9

25aYL-9 Variable-Charge Molecular Dynamics Simulations of Sintering of TiO_2 Nano-particulates

Iyetomi Hiroshi, Ogata Shuji, Tsuruta Kenji, Shimojo Fuyuki, Kalia Rajiv K., Nakano Aiichiro, Vashishta Priya

Meeting abstracts of the Physical Society of Japan 54 ( 2 ) 884 - 884 1999.9

26pYN-2 Structure of Two-Dimensional Dust Crystal : Theoretical Analysis

Totsuji H, Totsuji C, Tsuruta K, Kamon K

Meeting abstracts of the Physical Society of Japan 54 ( 2 ) 177 - 177 1999.9

26pYN-1 Structure and Melting of Two-Dimensional Dust Crystal : Molecular Dynamics Simulation

Totsuji H, Kamon K, Totsuji C, Tsuruta K

Meeting abstracts of the Physical Society of Japan 54 ( 2 ) 177 - 177 1999.9

26pYN-7 Melecular Dynamics of Quantum Plasma III

Totsuji H, Tsuruta K, Totsuji C, Nishii Y, Kishimoto T

Meeting abstracts of the Physical Society of Japan 54 ( 2 ) 178 - 178 1999.9

26aYN-1 Relaxation Process of Multicomponent Plasmas in Penning Traps

Kishimoto T, Nakano K, Totsuji C, Tsuruta K, Totsuji H

Meeting abstracts of the Physical Society of Japan 54 ( 2 ) 168 - 168 1999.9

Multicomponent Plasmas in Penning-Malmberg Traps

Totsuji Hiroo, Tsuruta Kenji, Totsuji Chieko

Memoirs of the Faculty of Engineering, Okayama University 33 ( 2 ) 61 - 69 1999.4

31a-XM-11 Multicomponent Plasmas in Penning Traps : Theory and Simulation

Nakano K., Kamon K., Sasabe T., Kishimoto T., Totsuji C., Tsuruta K., Totsuji H.

Meeting abstracts of the Physical Society of Japan 54 ( 1 ) 835 - 835 1999.3

31a-XM-12 Molecular Dynamics of Quantum Plasmas II

Totsuji K., Tsuruta K., Totsuji C., Kishimoto T., Sasabe T.

Meeting abstracts of the Physical Society of Japan 54 ( 1 ) 835 - 835 1999.3

28a-ZA-8 Interfaces of Ceramics and Semiconductors via O(N) TBMD Simulations

Tsuruta K., Totsuji H., Totsuji C., Shinomiya S.

Meeting abstracts of the Physical Society of Japan 54 ( 1 ) 100 - 100 1999.3

29a-ZA-7 Variable-charge potentials for molecular-dynamics simulations of TiO_2

Ogata S., Iyetomi H., Tsuruta K., Shimojou F., Nakano A., Kalia R.K., Vashishta P.

Meeting abstracts of the Physical Society of Japan 54 ( 1 ) 106 - 106 1999.3

Atomistic simulation of nanostructured materials

A Nakano, ME Bachlechner, TJ Campbell, RK Kalla, A Omeltchenko, K Tsuruta, P Vashishta, S Ogata, Ebbsjo, I, A Madhukar

IEEE COMPUTATIONAL SCIENCE & ENGINEERING 5 ( 4 ) 68 - 78 1998.10

Language：English Publisher：IEEE COMPUTER SOC

Materials and devices with microstructures on the nanometer scale are revolutionizing technology, but until recently simulation at this scale has bean problematic. Developments in parallel computing are now allowing atomistic simulation using multiresolution algorithms, such as fast multipole methods. With these algorithms, researchers may soon be able to simulate applications up to one billion atoms.

DOI： 10.1109/99.735897

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Internal structure of oxidized Al nanocluster obtained through variable-charge molecular dynamics

OGATA Shuji, TSURUTA K., CAMPBELL T.J, NAKANO A., KALIA R., VASHISHTA P.

Meeting abstracts of the Physical Society of Japan 53 ( 2 ) 121 - 121 1998.9

Phase Transition of Confined Yukawa System(Dusty Plasma)

KISHIMOTO T., SASABE T., TOTSUJI C., TSURUTA K., TOTSUJI H.

Meeting abstracts of the Physical Society of Japan 53 ( 2 ) 932 - 932 1998.9

Multicomponent Plasmas in Penning Traps : Theory

TOTSUJI Hiroo, TSURUTA Kenji, TOTSUJI Chieko

Meeting abstracts of the Physical Society of Japan 53 ( 2 ) 932 - 932 1998.9

Molecular Dynamics of Quantum Plasma

TOTSUJI Hiroo, TSURUTA Kenji, TOTSUJI Chieko, KISHIMOTO Tokunari

Meeting abstracts of the Physical Society of Japan 53 ( 2 ) 932 - 932 1998.9

Sintering and Fracture in Nanophase Ceramics : Parallel Molecular-dynamics Study

TSURUTA K., CHATTERJEE A., KIKUCHI H., OMELTCHENKO A., NAKANO A., KALIA R.K, VASHISHTA P.

Meeting abstracts of the Physical Society of Japan 53 ( 2 ) 122 - 122 1998.9

Variable-Charge Molecular Dynamics Simulation on Grain Boundaries of TiO_2

IYETOMI Hiroshi, OGATA Shuji, TSURUTA Kenji, CAMPBELL Timothy J, NAKANO Aiichiro, KALIA Rajiv K, VASHISHTA Priya

Meeting abstracts of the Physical Society of Japan 53 ( 2 ) 122 - 122 1998.9

SHORT-RANGE SCREENING POTENTIALS FOR CLASSICAL COULOMB FLUIDS - MONTE-CARLO SAMPLING AND CLUSTER MODEL STUDIES (VOL 50, PG 2977, 1994)

S ICHIMARU, S OGATA, K TSURUTA

PHYSICAL REVIEW E 51 ( 4 ) 3788 - 3788 1995.4

4a-YC-2 Dense Coulomb Matter : Cluster-Aggregation Model with Intercluster Interaction

Tsuruta K, Ichimaru S

Abstracts of the meeting of the Physical Society of Japan. Sectional meeting 1994 ( 3 ) 203 - 203 1994.8

31a-YG-10 Cluster Aggregation Model of Dense Coulomb Matter

Tsuruta K., Ichimaru S.

Abstracts of the meeting of the Physical Society of Japan. Annual meeting 49 ( 3 ) 273 - 273 1994.3

12a-A-11 Monte Carlo Cluster Model of Dense Coulomb Matter

Tsuruta K., Ichimaru S.

Abstracts of the meeting of the Physical Society of Japan. Sectional meeting 1993 ( 3 ) 245 - 245 1993.9

13p-M-7 Thermal Stability and Equation of State for Coulomb Clusters

Tsuruta K., Ichimaru S.

Abstracts of the meeting of the Physical Society of Japan. Sectional meeting 1993 ( 4 ) 223 - 223 1993.9

BINDING-ENERGY, MICROSTRUCTURE, AND SHELL-MODEL OF COULOMB CLUSTERS

K TSURUTA, S ICHIMARU

PHYSICAL REVIEW A 48 ( 2 ) 1339 - 1344 1993.8

Language：English Publisher：AMERICAN PHYSICAL SOC

By computer-simulation and analytic studies for binding energies and microscopic shell structures, it is shown that Coulomb clusters assume particularly stable configurations at certain ''magic numbers'' of particles. Through analyses with the spherical Voronoi numbers, a special role that the icosahedral geometry plays in shaping the particle configurations on the spherical surfaces is elucidated. Gross features in the cluster structures, such as the shell radii and intershell partition of particles, are well accounted for by an appropriate shell model.

DOI： 10.1103/PhysRevA.48.1339

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25p-C-2 Thermal and Dyamic Properties of Coulomb Clusters

Tsuruta K, Ichimaru S

1992 ( 4 ) 135 - 135 1992.9

27p-Z-7 Binding Energies and Microstructures in Mesoscopic Systems of Charged Particles

Tsuruta K, Ichimaru S

47 ( 4 ) 153 - 153 1992.3

24a-D-2 Odering Processes in Trapped Ions

Tsuruta K., Ichimaru S.

1991 ( 4 ) 108 - 108 1991.3

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