合金材料中结构转变的晶体相场法模拟

A Phase-field-crystal Model for Structural Transformation in Metal Alloys

晶体相场方法被用于描述扩散时间尺度上的原子效应,在此基础上,Greenwood结合经典密度泛函理论,通过向自由能函数中引入一组两点相关函数,简化得到结构晶体相场方法。该方法可以用于研究多重组分合金材料的复杂微观结构。与经典密度泛函理论和一般晶体相场方法进行对比,详细论述了结构晶体相场模型的自由能函数以及两点相关函数。简要介绍了结构晶体相场方法在凝固过程、结构转变和复杂缺陷等方面的应用。

The phase-field-crystal models are effectively used to describe the atomistic scale effects over diffusive time scales,on this basis,Greenwood accomplished the structural phase-field-crystal model by introducing twopoint direct correlation functions in the free energy functional that combining with the classical density functional theory.This method is capable of investigating complex microstructures in multi-component alloys.The free energy function and two-point direct correlation functions of structural phase-field-crystal model are reviewed.Then,the applicability in the solidification,structural transformations and complex defects is introduced briefly.