有限温度下晶界迁移:从头算分子动力学研究

PhysChemComm Pub Date : 1998-01-01 DOI:10.1039/A806053C

S. Watson, P. Madden

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引用次数: 13

摘要

采用有效的从头算分子动力学方法研究了两种对称晶界在结晶钠中高温下的迁移过程，该方法允许使用约6700个原子。一个边界的快速迁移是通过原子位置的小幅度集体洗牌来实现的。另一边界在模拟γ尺度上表现为不动，并对其原因进行了讨论。

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Grain boundary migration at finite temperature: an ab initio molecular dynamics study

The process of migration of two types of symmetric grain boundaries at high temperatures in crystalline sodium has been studied with an efficient ab initio molecular dynamics method, which allowed the use of ca. 6700 atoms. Rapid migration of one boundary is achieved by a small amplitude collective shuffling of the atomic positions. The other boundary appears immobile on the simulation γcale, and reasons for this are discussed.

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PhysChemComm

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