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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

基本信息

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

项目摘要

[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]增强了分子模拟程序MXDORTO、MXDTRICL和MCORTO。主要修正内容是：（1）NPT系综算法的形式化;（2）利用弹性体运动方程，将其应用于结构相变。原子间相互作用势的新模型也得到了发展和采用。[2]在2000年开发和完善了H2O、CaO和CaTiOS的原子间势模型，在2001年开发和完善了NH3、GaN和其他复杂体系的原子间势模型。[3]开发了用于分子模拟的点缺陷、位错和晶粒间界面的初始结构发生器。所生成的结构用于估计结构之间的相对稳定性、结构变换、缺陷和位错的能量等。[4]为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），并开发了高效的计算机代码用于分子模拟和分析;[5]制备了GaN的不同位错方向的初始结构（纤锌矿结构，六方晶系），并研究了其相对稳定性和结构与能量动力学。