Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations

Fang, X. W.1,2,3; Huang, Li3,4; Wang, C. Z.3; Ho, K. M.3; Ding, Z. J.1,2

2014-02-07

10.1063/1.4865164

JOURNAL OF APPLIED PHYSICS   影响因子和分区

0021-8979

1089-7550

Reverse Monte Carlo simulations (RMC) have been widely used to generate three dimensional (3D) atomistic models for glass systems. To examine the reliability of the method for metallic glass, we use RMC to predict the atomic configurations of a "known" structure from molecular dynamics (MD) simulations, and then compare the structure obtained from the RMC with the target structure from MD. We show that when the structure factors and partial pair correlation functions from the MD simulations are used as inputs for RMC simulations, the 3D atomistic structure of the glass obtained from the RMC gives the short- and medium-range order in good agreement with those from the target structure by the MD simulation. These results suggest that 3D atomistic structure model of the metallic glass alloys can be reasonably well reproduced by RMC method with a proper choice of input constraints. (C) 2014 AIP Publishing LLC.

SCI ; EI

英语

通讯

National Natural Science Foundation of China[similar to10874160] ; National Natural Science Foundation of China[11074232]

Physics

Physics, Applied

WOS:000331645900028

AMER INST PHYSICS

20143718144315

Binary alloys ; Copper alloys ; Glass ; Intelligent systems ; Metallic glass ; Molecular dynamics ; Zircaloy

Metallurgy and Metallography:531 ; Copper Alloys:544.2 ; Artificial Intelligence:723.4 ; Physical Chemistry:801.4 ; Glass:812.3 ; Mathematical Statistics:922.2

PHYSICS

Web of Science

1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
2.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China
3.Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA
4.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China

Fang, X. W.,Huang, Li,Wang, C. Z.,et al. Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations[J]. JOURNAL OF APPLIED PHYSICS,2014,115(5).

Fang, X. W.,Huang, Li,Wang, C. Z.,Ho, K. M.,&Ding, Z. J..(2014).Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations.JOURNAL OF APPLIED PHYSICS,115(5).

Fang, X. W.,et al."Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations".JOURNAL OF APPLIED PHYSICS 115.5(2014).