Molecular dynamics analysis of the wetting front structure in metal/metal systems
Molecular dynamics analysis of the wetting front structure in metal/metal systems
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DOI：
10.1007/s10853-005-1965-0
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发表时间：
2005-05-01
影响因子：
4.5
通讯作者：
Tanaka, SI
中科院分区：
文献类型：
--
作者：
Kubo, A;Makino, T;Tanaka, SI
我们开发了基于从头算分子轨道计算的两体势，并使用这些来进行润湿在Al/Cu，In/Cu和Zn/Cu系统的分子动力学计算，以澄清的润湿锋的结构。为了优化液/固界面能量学的描述，人们发现，即使在相同的元素对的情况下，具有不同晶体取向的表面的原子间势也不同。不同的相互作用能导致在（100）和（111）表面上的润湿行为的差异。在非反应体系中出现了前驱体膜，并对成膜条件进行了估计。(C)2005 Springer Science + Business Media，Inc.
We developed two-body potentials based on ab initio molecular orbital calculations, and used these to perform molecular dynamics calculations of wetting in the Al/Cu, In/Cu and Zn/Cu systems in order to clarify the structure of the wetting front. To optimize the description of liquid/solid interface energetics, it was found that the interatomic potentials differed for the surfaces having different crystal orientations, even in the cases of the same pairs of elements. Different interaction energetics resulted in a difference in the wetting behavior on the (100) and (111) surfaces. A precursor film appeared in the nonreactive system, and the condition for film formation was estimated. (C) 2005 Springer Science + Business Media, Inc.