分子动力学在材料科学中的应用

Application of Molecular Dynamics on Material Science

分子动力学方法是进行物质原子或分子层次计算机模拟时所采用的一种基本方法。通过分子动力学模拟,可以给出原子尺度上材料及其演化过程细节的可能性,具有无先例的准确性,使材料设计和性能预测成为可能。本文分析了分子动力学模拟的基本原理和算法;综述了分子动力学在材料科学中的应用,介绍了最近发展的第一原理分子动力学模拟,指出材料科学中第一原理分子动力学模拟的应用还有待进一步发展。

Molecular dynamics simulation is a basic computer simulation method of the material behaviour at the atomic/molecular scale. It provides a better understanding of matter at the atomic scale with an unprecedented level of detail and accuracy, and makes it possible to design materials and predict properties. The basic principle and algorithm of molecular dynamics simulation are firstly analyzed, then the application of molecular dynamics simulation on material science are reviewed. The first principle molecular dynamics simulation is introduced as well. It is pointed out that the applications of the first principle molecular dynamics simulation on material science is needed to develop further.