金属铁中空位团簇演化行为的相场研究  

Phase-field modeling of vacancy cluster evolution in Fe

作　　者：梁林云[1] 吕广宏[1] 

机构地区：[1]北京航空航天大学物理科学与核能工程学院,北京100191

出　　处：《物理学报》2013年第18期122-131,共10页Acta Physica Sinica

基　　金：国家自然科学基金国际合作与交流项目(批准号:51061130558);中央高校基本科研业务费专项资金资助的课题~~

摘　　要：构建了一个定量化的相场模型,用于研究金属铁(Fe)中空位团簇的演化行为.基于理想气体自由能函数构造了体系的总能量,并给出了将相场模型中的计算参数与实验数据相结合的方法.此相场模型能够定量描述空位团簇在金属Fe中生长和粗化的过程以及晶界对于空位团簇演化过程的影响.这些结果为进一步研究金属Fe中氢/氦等杂质原子与空位之间的相互作用及其演化行为提供了途径.A quantitative phase-field model is developed to study the evolution of vacancy cluster in Fe. Total energy of the system is constructed based on the assumption of ideal gas state equation, and an approach to linking the computational parameters in the phase- field model to the experimental properties of Fe is provided. Such a phase filed model is employed to quantitatively investigate the nucleations, growths, and coalescences of voids in single and polycrystalline Fe. The effects of grain boundary on voids evolution are also investigated. These results provide a way of further studying the evolution behaviors of both H/He gas atoms and voids in Fe.

关 键 词：铁 空位团簇 演化 相场方法 

分 类 号：O469[理学—凝聚态物理]