体材料结晶能力的理论预测  

Theoretical prediction of the ability for bulk materials to form single crystals

作　　者：叶祥熙[1] 明辰[1] 胡蕴成[2] 宁西京[1] 

机构地区：[1]复旦大学现代物理研究所 教育部应用离子束物理重点实验室,上海200433 [2]东方汽轮机有限公司,德阳618000

出　　处：《物理学报》2009年第5期3293-3301,共9页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10574030);上海市重点学科建设项目(批准号:B107)资助的课题~~

摘　　要：引入评价晶体材料缺陷的残缺度及描述晶面表面势场的结晶势两个概念,针对Ni,Cu,Al,Ar单质在不同温度条件下的再结晶过程进行了大量的分子动力学模拟,发现残缺度随结晶势的增大而单调地减小,即结晶势越大则形成单晶体能力越强.由于结晶势能够唯一地确定结晶能力并且其计算简单,因此可从理论上快速方便地预测材料形成单晶体的能力.In the present paper, two concepts, ＂defect degree＂ and ＂crystallization potential＂ ,are introduced for evaluating the defects in crystal and describing the potential field near the crystal surfaces, respectively. Based on vast MD simulations of Ni, Cu, Al and Ar crystal growth from different faces at various temperatures, it is shown that the defect degree decreases with increasing of the crystallization potential, indicating that the crystallization ability is determined uniquely by the crystallization potential, which can be obtained easily even with ab initio calculations. This result suggests a convenient way to evaluate the ability of materials to form perfect single crystals.

关 键 词：单晶 结晶 分子动力学 材料设计 

分 类 号：TB303[一般工业技术—材料科学与工程]