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.

（1）分子动力学方法在当前的电子条件下的发展。开发MD方案。一个电子被认为是一个弹性粒子。原子和电子之间的相互作用是由弹性碰撞引起的。对先前方案的改进和对现行方法的调查。通过优化程序来提高计算时间的方法.（2）使用所有原子来实现结构组织的方法。通过使用缺失角度来发展表达方法。以上项目的一些应用..。对方法的评估，对方法1），我们对传热问题进行了进一步的调查。分子动力学模拟是通过使用MOs潜力来实现的。我们通过一个盘子的瞬态热量转移问题进行了两个尺寸的MD模拟。该研究的结果与傅里的热扩散法和一般的热传导理论进行了比较。从MD模拟中估计的放松时间与先前估计的值不同。无止境，目前的方法的热量转移的理由与通用热量行为理论的一个相似，方法2），多种子的空洞启动也被研究了。当只有一个种子，一个空洞从种子中生长。如果有多个种子，我们将观察到空洞的增长和空洞的消失，而其他声音的影响。在此之前，本研究已完成为去年。开发的程序将由www出版。

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.