Research field (3)：
Material fabrication and microstructure control
, Metallic materials
, Magnetism, superconductivity, and strongly correlated systems
Research keywords (6)：
第一原理計算
, 熱統計力学
, マルチスケールシミュレーション
, 固体物理
, Multiscale simulations of Metals and Alloys
, 金属材料の量子力学
Research theme for competitive and other funds (35)：
2020 - 2023 Development of first prinicples calculation method of finite temperature defect energy
2011 - 2016 Clarificaltion of formation mechanisms of formation mechanisms of LPSO structure based upon strain energy consideration
2009 - 2011 Crystal growth mechanism of SiC under metastable equilibrium
2006 - 2007 金属ガラスにおける核生成自由エネルギー
2006 - 2007 First-principles thermodynamical calculations and experimental confirmation of the phase diagrams of ceramic systems
2007 - 準安定溶媒エピタキシー法によるSiCの単結晶成長
2005 - 2006 First principles calculations of nucleation free energy change for precipitation.
2004 - 2005 Computational design and fabrication of novel functional materials based on tin oxide
2002 - 2003 Materials design and development of new spinel silicon nitrides
2002 - 2003 Development of ab-initio software for interpretation of electronic spectra
1999 - 2003 全固体イオニクス素子の量子材料設計
1999 - 2002 Development of phase diagram calculating codes based on bond order potentials
2000 - 2001 Quantitative evaluation of vacancy formation energy in metal oxides
2000 - 2001 Bonding and defect structure of bcc based metals and intermetallics
1999 - 1999 bcc-hcp変態の組織形成過程のボンドオーダーポテンシャルによる理解
1998 - 1999 Electronic states of metalloid-clusters in solids
1998 - 1999 Grain boundary bondings in ceramics by spatially resolved EELS
1998 - 1999 金属ケイ素化物の拡散挙動の原子シミュレーション
1998 - 1998 bcc-hcp変態の組織形成過程のボンドオーダーポテンシャルによる理解
1997 - 1997 bcc-hcp変態の組織形成過程のボンドオーダーポテンシャルによる理解
1996 - 1997 Constitutional and/or Thermal Vacancies in some Intermetallic Compounds
1996 - 1996 アルミニウムおよび銅の粒界構造の理論計算
1995 - 1996 New positron lifetime spectrometer with the coincidence of energy selected positron and the annihilation photon
1994 - 1994 L1_2型trialuminideの電気抵抗異常
1993 - 1994 Construction of a Positron Lifetime Spectrometer with beta^+-gamma coincidence for in-situ studies of lattice Defect
1991 - 1992 Production of TiAl sheet by cold-rolling
1991 - 1991 パルスレーザー照射による金属窒化物薄膜の生成
1989 - 1990 Non-equilibrium Surface-Modification of Metals by Laser Irradiation in Various gas Atmospheres
1989 - 1990 Structural Utilization of the Intermetallic Compound TiAl - an Attempt to Ductilize TiAl by Controlling its Lamellar Structure -
1989 - 1989 高出力パルスレーザーによるFe,Co,Ni-C二元系における準安定相の生成
1987 - 1987 準結晶の構造と成長の機構
金属間化合物にみられる電気抵抗の異常な温度依存
角度依存ボンドオーダーポテンシャルの開発
Development of angularly dependent Bond Order Potentials.
Fe-Cu系の析出核生成自由エネルギーの第一原理計算
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Papers (31)：
Can Zhao, Tomoaki Suzudo, Takeshi Toyama, Shigeto Nishitani, Koji Inoue, Yasuyoshi Nagai. Investigation of Cu Diffusivity in Fe by a Combination of Atom Probe Experiments and Kinetic Monte Carlo Simulation. MATERIALS TRANSACTIONS. 2021. 62. 7. 929-934
S. R. Nishitani. Finite-temperature first-principles calculations of Al 〈100〉 symmetric tilt grain-boundary energy. Philosophical Magazine. 2020. 1-21
Yoshinobu Kamakura, Pondchanok Chinapang, Shigeyuki Masaoka, Akinori Saeki, Kazuyoshi Ogasawara, Shigeto R. Nishitani, Hirofumi Yoshikawa, Tetsuro Katayama, Naoto Tamai, Kunihisa Sugimoto, et al. Semiconductive Nature of Lead-Based Metal-Organic Frameworks with Three-Dimensionally Extended Sulfur Secondary Building Units. Journal of the American Chemical Society. 2020. 142. 1. 27-32
Yutaka Ohno, Kaihei Inoue, Kentaro Kutsukake, Momoko Deura, Takayuki Ohsawa, Ichiro Yonenaga, Hideto Yoshida, Seiji Takeda, Ryo Taniguchi, Hideki Otubo, et al. Nanoscopic mechanism of Cu precipitation at small-angle tilt boundaries in Si. Physical Review B. 2015. 91. 23
Yuichi Sakamoto, Chihori Shirayama, Yosuke Yamamoto, Rika Kubo, Motoyuki Kiyohara, Shigeto R. Nishitani. First Principles Calculations of Solute Sweeping and Stacking Faults in Mg-Zn-Y Alloy. MATERIALS TRANSACTIONS. 2015. 56. 7. 933-936
Yuge Koretaka, Seko Atsuto, Kobayashi Kengo, Nishitani ShigetoR, Adachi Hirohiko. The first principle calculation of thermal expansion effect on nucleation for Cu precipitation in Fe-Cu binary system. Meeting abstracts of the Physical Society of Japan. 2003. 58. 2. 838-838
Effects of environmental dependency on Al grain boundary energy calculation
The Fourth Pacific Rim International Conference on Advanced Materials and Processing(PRICM 4) Ed. by S. Hanada, Z. Zhong, S. W. Nam and R. N. Wright, The Japan Institute of Metals 2001
Surface Relaxatior of Aluminum Simulated by Transferable Tight Binding Model
Materials Research Symposium Proceedings 2000
分子・固体の結合と構造(共訳)
技報堂出版 1997
Bonding and Structure of Molecules and Solids (Translation)
1997
