用分子动力学法数值模拟Ni-Al合金马氏体相变

Numerical simulations of martensitic transformation in Ni-Al alloy

Ni-Al合金由于它在强度和重量等方面独特的性能而成为重要的工业材料,并且被认为是弄清其他更复杂合金系统的模型。采用16×16×16体心结构的Ni50Al50晶格系统,在Al的位置上随机地用Ni原子取代12.5%的Al原子,利用分子动力学的数值方法,模拟了Ni-Al合金系统马氏体相变现象的发生过程,提供了马氏体相变转变过程中原子移动的微观细节。

Ni-Al alloys are important industrial materials for their unique properties of highstrength and light-weight, and has been regarded as a prototype system to understand other more complicated alloy systems. In this paper, Adopting the Ni50 Al50 crystalline grain system of 16 ×16 ×16 body heart structure, Ni atom replaces 12. 5 % of the Al atoms at random on the position of A1. The martensitic phase transformations of Ni-Al alloy systems were simulated and micro details of atoms to move were offered by numerical methods of molecular dynamics.