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


Autoria(s): Qi, X; Yan, XS; Yang, L
Data(s)

2010

Resumo

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.

Identificador

http://ir.impcas.ac.cn/handle/113462/8275

http://www.irgrid.ac.cn/handle/1471x/133214

Idioma(s)

英语

Fonte

Qi, X; Yan, XS; Yang, L.New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals,CENTRAL EUROPEAN JOURNAL OF PHYSICS,2010,8(5):804-810

Palavras-Chave #EMBEDDED-ATOM METHOD #MOLECULAR-DYNAMICS #TRANSITION-METALS #FCC METALS #ALLOYS #MODEL
Tipo

期刊论文