Molecular dynamics analyses of an Al(110) surface

Lim M. C. G.; Zhong Z. W.

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Molecular dynamics analyses of an Al(110) surface

机译：Al（110）表面的分子动力学分析

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This paper presents classical molecular dynamics (MD) simulations of an aluminum slab under a premelting condition. The aluminum surface is set at the (110)orieniation. We have used a simple analytical form of an embedded-atom-method (EAM) potential to describe the inter-atomic interactions of the aluminum atoms. The results from our Study are compared with those reported by Schommers. The pair correlation function is examined at different temperatures in order to analyze the trends for possible resemblance with Schommers results. The difference in the trends has confirmed that the use of the EAM potential resulted in the occurrence of the premelting condition at a lower temperature than the reported results obtained using the pseudopotential model. The Surface melting process is also compared with other works for a better understanding of the effect of the EAM model on premelting of the Al(110) Surface.

机译：本文介绍了铝板在预熔化条件下的经典分子动力学（MD）模拟。铝表面设置为（110）方向。我们使用嵌入原子方法（EAM）势的简单分析形式来描述铝原子的原子间相互作用。我们的研究结果与Schommers报告的结果进行了比较。配对相关函数在不同温度下进行检查，以分析趋势，以发现可能与Schommers结果相似。趋势上的差异已经证实，使用EAM电势会导致在比使用伪电势模型获得的报告结果更低的温度下发生预熔融条件。为了更好地了解EAM模型对Al（110）表面预熔融的影响，还将表面熔融过程与其他工作进行了比较。

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《Physica, A. Statistical mechanics and its applications》 |2009年第19期|共8页
作者
Lim M. C. G.; Zhong Z. W.;
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原文格式 PDF
正文语种 eng
中图分类 530LB007;
关键词
Molecular dynamics; Aluminum; Diffusion; Pair correlation function;

机译：分子动力学;铝;扩散;对相关函数;

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专利

1. Molecular dynamics analyses of an Al(110) surface [J] . Lim M. C. G., Zhong Z. W. Physica, A. Statistical mechanics and its applications . 2009,第19期

机译：Al（110）表面的分子动力学分析
2. Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110) [J] . Ivor Loncaric, M. Alducin, P. Saalfrank, Physical review . 2016,第1期

机译：飞秒激光驱动的表面分子动力学：Ag（110）对分子氧的光解吸
3. Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110) [J] . Loncaric Ivor, Alducin M., Saalfrank P., Physical review, B . 2016,第1期

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7. Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials [O] . A. A. Chialvo, M. L. Macheskyr 2003

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8. Phonons of fcc (100), (110), and (111) Surfaces Using Lennard-Jones Potentials.2. Temperature Dependence of Surface Phonons Studied with Molecular Dynamics [R] . Koleske, D. D., Sibener, S. J. 1992

机译：使用Lennard-Jones电位的fcc（100），（110）和（111）表面的声子。用分子动力学研究表面声子的温度依赖性

Molecular dynamics analyses of an Al(110) surface

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