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New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals

文献类型：期刊论文

作者Yan, Xue-Song1,2; Yang, Lei1,2,3; Qi, Xin1,2
刊名CENTRAL EUROPEAN JOURNAL OF PHYSICS
出版日期2010-10-01
卷号8期号:5页码:804-810
关键词Thermal and mechanical properties Many-body potentials Molecular dynamics simulation Noble metals
ISSN号1895-1082
DOI10.2478/s11534-009-0153-2
英文摘要New parameters of nearest-neighbor EAM (1N-EAM), n-th neighbor EAM (NN-EAM), and the second-moment approximation to the tight-binding (TB-SMA) potentials are obtained by fitting experimental data at different temperatures. In comparison with the available many-body potentials, our results suggest that the 1N-EAM potential with the new parameters is the best description of atomic interactions in studying the thermal expansion of noble metals. For mechanical properties, it is suggested that the elastic constants should be calculated in the experimental zero-stress states for all three potentials. Furthermore, for NNEAM and TB-SMA potentials, the calculated results approach the experimental data as the range of the atomic interaction increases from the first-neighbor to the sixth-neighbor distance.
WOS关键词EMBEDDED-ATOM METHOD ; MOLECULAR-DYNAMICS ; TRANSITION-METALS ; FCC METALS ; ALLOYS ; MODEL
资助项目Chinese Academy of Sciences ; China National Natural Science Foundation[10775157]
WOS研究方向Physics
语种英语
WOS记录号WOS:000280377000014
出版者VERSITA
资助机构Chinese Academy of Sciences ; China National Natural Science Foundation
公开日期2011-05-16
源URL[http://ir.imp.cas.cn/handle/113462/8275]  
专题近代物理研究所_近代物理研究所知识存储（2010之前）
通讯作者Qi, Xin
作者单位1.Chinese Acad Sci, Grad Sch, Beijing 100000, Peoples R China
2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
3.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714		 Yan, Xue-Song,Yang, Lei,Qi, Xin. New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals[J]. CENTRAL EUROPEAN JOURNAL OF PHYSICS,2010,8(5):804-810.
APA Yan, Xue-Song,Yang, Lei,&Qi, Xin.(2010).New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals.CENTRAL EUROPEAN JOURNAL OF PHYSICS,8(5),804-810.
MLA Yan, Xue-Song,et al."New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals".CENTRAL EUROPEAN JOURNAL OF PHYSICS 8.5(2010):804-810.

入库方式： OAI收割

来源：近代物理研究所

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