Computational simulation in nano size alloy system chapters , we applied an approach to the development of many - body interatomic potentials for niti , nizr alloys , the database used for the development of a potential includes both experimental data and a large set of energies of different structures of the material generated by dft calculations . the molecular dynamic simulation results prove the structure change in nano materials grain size 纳米合金体系的计算模拟通过用dft详细地对niti二元合金簇的研究导出其原子间相互作用并加以模拟研究纳米晶界结构与稳定性，结果表明dft导出的相互作用函数更适合研究纳米材料晶界或非晶纳米合金行为，而用经验势能函数的模拟纳米合金相变有很好的模拟结果。
