中文摘要：

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.

英文摘要：

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.