Molecular dynamics study for structural stability of the interface at elevated temperatures

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	Molecular dynamics study for structural stability of the interface at elevated temperatures
	S. J. Zhao; S. Q. Wang; H. Q. Ye
	2001
发表期刊	Surface and Interface Analysis
ISSN	0142-2421
卷号	32 期号:1 页码:271-274
摘要	The high-temperature structure of the Sigma = 5 bicrystalline interface of B2 NiAl with a large boundary plane is investigated by molecular dynamics simulations on parallel computers. It is observed that the atoms in the grain boundary region tend to form clusters in a thermal structural disorder transition, which is initiated at a temperature well below the thermodynamic melting point T-m (similar to0.52 T-m). The number and size of the clusters are monitored over a wide temperature range including T-m. Below T-m, the number and size of the clusters increase continuously with increasing temperature. When the temperature is up to T-m, the abrupt growth of the clusters induces melting. Once above Tm, the number and size of the clusters decrease significantly upon raising the temperature. The calculations of the potential energy also indicate that the thermal disorder transition is a continuous process, in contrast to the first-order melting transformation. Copyright (C) 2001 John Wiley & Sons, Ltd.
部门归属	chinese acad sci, inst met res, atom imaging solids lab, shenyang 110016, peoples r china.;zhao, sj (reprint author), chinese acad sci, inst met res, atom imaging solids lab, shenyang 110016, peoples r china
关键词	Interface Molecular Dynamics Cluster Order-disorder Effects Phase Transitions Boundary Melting Transition Grain-boundary Simulation Model
URL	查看原文
WOS记录号	WOS:000170551800059
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36932
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. J. Zhao,S. Q. Wang,H. Q. Ye. Molecular dynamics study for structural stability of the interface at elevated temperatures[J]. Surface and Interface Analysis,2001,32(1):271-274.
APA	S. J. Zhao,S. Q. Wang,&H. Q. Ye.(2001).Molecular dynamics study for structural stability of the interface at elevated temperatures.Surface and Interface Analysis,32(1),271-274.
MLA	S. J. Zhao,et al."Molecular dynamics study for structural stability of the interface at elevated temperatures".Surface and Interface Analysis 32.1(2001):271-274.