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The Development of the Molecular Dynamics Method in consideration with the current of the electron with Heat transfer and Electric Current, and a Method in order to present the Organization of Structure.

考虑电子流、传热和电流的分子动力学方法的发展，以及一种呈现结构组织的方法。

基本信息

批准号：
11650084
负责人：
TSUJI Tomoaki
金额：
$ 1.02万
依托单位：
Shizuoka University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
1999
资助国家：
日本
起止时间：
1999 至 2001
项目状态：
已结题

项目摘要

1) Development of the Molecular Dynamics Method in consideration with the current of the electron.・Development the MD program. An electron is considered as an elastic particle. The interaction between an atom and an electron is considered as the elastic collision.・Improvement of the above program and the investigation of the present method.・Improvement of the computation time by optimizing the program.2) The method to present the organization of structure by using all atoms.・Development of the presentation method by using the Missorientation Angle.・Some applications of the above program.・Evaluation of the method.For the method 1), we proceed further investigations for the heat transfer problems. Molecular Dynamics simulations are carried out by using Mors potential for copper. We proceed two dimensional MD simulations by a transient heat transfer problem of a plate. The results are compared to Fourie's thermal diffusion law and the generalized heat conduction theory. The estimated relaxation times from MD simulation are different to the previously estimated value. Nevertheless, the manner of heat transfer by the present method is similar to the one by the generalized heat conduction theory.For the method 2), the void initiation from multiple seeds is studied. When there is only one seed, one void grows simply from the seed. If there are multiple seeds, we observe the void growth and the void vanishing by the influence from the other voids.Furthermore, this study is completed as the last year. The developed programs will be publishing by www.

1)考虑电子流的分子动力学方法的发展开发MD程序。电子被认为是弹性粒子。原子和电子之间的相互作用被认为是弹性碰撞。·对上述程序的改进和对现有方法的研究。通过优化程序，提高了计算速度。2）用所有原子表示结构的组织。通过使用方向错误角开发表示方法。·上述程序的一些应用。·方法的评价对于方法1），我们对传热问题进行了进一步的研究。用分子动力学方法模拟了铜离子的Mors势。本文对平板的瞬态传热问题进行了二维MD模拟。结果进行了比较，傅里叶的热扩散定律和广义热传导理论。从MD模拟估计的弛豫时间是不同的先前估计的值。对于方法2），研究了多个籽晶的空穴萌生问题。当只有一颗种子时，一个空就从种子中生长出来。如果有多个种子，我们观察到空洞的增长和空洞消失的影响，从其他空洞。此外，这项研究是去年完成的。开发的程序将通过www.