Effect of defects, dislocations, and grain boundaries on phase transitions by means of molecular simulation methods

通过分子模拟方法研究缺陷、位错和晶界对相变的影响

• 批准号: 12640465
• 负责人: KAWAMURA Katsuyuki
• 金额: $ 2.56万
• 依托单位: Tokyo Institute of Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2000
• 资助国家: 日本
• 起止时间: 2000 至 2001
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-12640465/
• 关键词: molecular simulation; molecular dynamics method; Metropolis Monte Calro method; phase transition; equation of state; point defect; dislocation; parallel computing; 相移転

[1] The molecular simulation codes, MXDORTO, MXDTRICL, and MCORTO, were enhanced. The revision were made mainly 1) formalism of (NPT) ensemble algolithm, and 2) the application to structural phase transitions, using the equation of motion of elastic body. The new model of interatomic potential also developed and adopted.[2] The interatomic potential model for H2O, CaO, and CaTiOS in 2000, and for NH3, GaN and other complex systems in 2001 were developed and refined.[3] The intial structure generator for point defects, dislocations, and interface between crystalline grains are developed for molecular simulations. The generated structures are used for estimating relative stability between structures, structural transformations, energy of defects and dislocations, and so on.[4] The distributed parallel computing system was constructed for large scale molecular simulations. The system includes 4 dual-CPU computers (8 cpu's) and the efficient computer codes were developed for molecular simulations and the analyzes ;[5] The/initial structures with various directions of dislocations of GaN (wurtzite structure, hexagonal) were prepared, and the relative stability and structural and energitic dynamics were investigated.

[1]分子模拟代码MXDORTO、MXDTRICL和MCORTO进行了增强。主要对（NPT）集成算法的形式化进行了修正，并利用弹性体运动方程对结构相变进行了修正。原子间势的新模型也得到了发展和采用2000年建立了H2O、CaO和CaTiOS的原子间势模型，2001年建立了NH3、GaN等复杂体系的原子间势模型开发了点缺陷、位错和晶粒间界面的初始结构发生器，用于分子模拟。生成的结构可用于估计结构间的相对稳定性、结构转换、缺陷和位错的能量等针对大规模分子模拟，构建了分布式并行计算系统。该系统包括4台双cpu计算机（8个cpu），并开发了用于分子模拟和分析的高效计算机代码；制备了具有不同位错方向的氮化镓初始结构（纤锌矿结构、六边形结构），并对其相对稳定性、结构动力学和能量动力学进行了研究。

项目成果

Hidenosuke Itoh, John S.Tse, Katsuyuki Kawamura: "The structure and dynamics of doubly occupied Ar hydrate"Journal of Chemical Physics. Vol.1(115) No.20. 9414-9420 (2002)

Hidenosuke Itoh、John S.Tse、Katsuyuki Kawamura：“双占据 Ar 水合物的结构和动力学”化学物理杂志。

Taku TSUCHIYA and Katsuyuki Kawamura: "Systematics of elasticity : Ab initio study in B1-type alkaliine earth oxides"J. Chemical Physics. 114(22). 10086-10093 (2001)

Taku TSUCHIYA 和 Katsuyuki Kawamura：“弹性系统学：B1 型碱土氧化物的从头算研究”J。

Y.Ichikawa, K.Kawamura, M.Nakano, K.Kitayama, T.Seiki, N.Theramast: "Seepage and consolidation of bentonite saturated with pure-or salt-water by the method of unified molecular dynamics and homogenization analysis Engineering"Geology. 60. 127-138 (2001)

Y.Ichikawa、K.Kawamura、M.Nakano、K.Kitayama、T.Seiki、N.Theramast：“采用统一分子动力学和均质化分析工程方法研究纯水或盐水饱和膨润土的渗流和固结”

ICHIIKAWA, Y., KAWAMURA, K., UESUGI, SEO, Yong-Seok, FUJII, N.: "Micro-and macrobehavior of granitic rock : Observations and viscoelastic homogenization analysis"Computer methods in applied mechanics and engineerling. 191. 47-72 (2001)

ICHIIKAWA, Y., KAWAMURA, K., UESUGI, SEO, Yong-Seok, FUJII, N.：“花岗岩岩石的微观和宏观行为：观察和粘弹性均匀化分析”应用力学和工程中的计算机方法。

Hidenosuke Itoh, John S. Tse, Katsuyuki Kawamura: "The structure and dynamics of doubly occupied Ar hydrate"Journal of Chemical Physics. Vol.1(115)No.20. 9414-9420 (2002)

Hidenosuke Itoh、John S. Tse、Katsuyuki Kawamura：“双占据 Ar 水合物的结构和动力学”化学物理杂志。