Simulation and Application of Molecular Dynamics in Materials Science

Abstract

t was summarized the simulate of materials and application of molecular dynamics, it expounded the molecular dynamics to solve the problem of the basic idea, principle, modeling methods and its simulating methods, and discussed the typical organization performance control technology, the development for simulation aspects and its problems existing. Especially focused on the molecular dynamics system its dynamic simulation in materials microscopic-sized, attached the application of macro characteristics and micro structure. Through the research and analysis, it gave the main application direction in solving steel organization performance control by the method of molecular dynamics, faced with the problem and its future development trend.