With the development of modern high technology, the request of exploring material of the request has been a high demand for researchers. Along with the understanding of microscopic structure and macro structure for material property, people have can theoretically predicted with special structure and function of the material system, thus designed more to meet the requirements of new material. In the rapid development of the computer technology today, the computer simulation has become an efficiency tool for solving practical problems in materials science. This paper has detailed described the basic principle of computer simulation and then provide an example to show the research work flow of computer simulation. This example can calculate the shear and bending moment of beam under simple load condition. The research contribute to apply the simulation method in material science.


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