Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

Huang, Yuxiang1; Huang, Li1,2; Wang, C. Z.2,3; Kramer, M. J.2,3; Ho, K. M.2,3

2016-03-02

10.1088/0953-8984/28/8/085102

JOURNAL OF PHYSICS-CONDENSED MATTER   影响因子和分区

0953-8984

1361-648X

Comparative analysis between Zr-rich Zr50Cu45Al5 and Cu-rich Cu50Zr45Al5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr50Cu45Al5 and Cu50Zr45Al5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons < 0, 0, 12, 0 > is dominant, and in the Cu-rich one the distorted icosahedral orders, especially < 0, 2, 8, 2 > and < 0, 2, 8, 1 >, are prominent. And the < 0, 2, 8, 2 > polyhedra in Cu50Zr45Al5 MG mainly originate from Al-centered clusters, while the < 0, 0, 12, 0 > in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. The relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.

metallic glass ab initio molecular dynamics x-ray diffraction

SCI ; EI

英语

第一 ; 通讯

[DE-AC02-07CH11358]

Physics

Physics, Condensed Matter

WOS:000369479200007

IOP PUBLISHING LTD

20160701948727

Aluminum alloys ; Atoms ; Copper alloys ; Glass ; Metallic glass ; Metals ; Molecular dynamics ; Ternary alloys ; X ray diffraction ; Zirconium

Metallurgy and Metallography:531 ; Aluminum Alloys:541.2 ; Copper Alloys:544.2 ; Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Physical Chemistry:801.4 ; Glass:812.3 ; Atomic and Molecular Physics:931.3

PHYSICS

Web of Science

1.South Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China
2.US DOE, Ames Lab, Ames, IA 50011 USA
3.Iowa State Univ, Dept Phys, Ames, IA 50011 USA

Huang, Yuxiang,Huang, Li,Wang, C. Z.,et al. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2016,28(8).

Huang, Yuxiang,Huang, Li,Wang, C. Z.,Kramer, M. J.,&Ho, K. M..(2016).Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses.JOURNAL OF PHYSICS-CONDENSED MATTER,28(8).

Huang, Yuxiang,et al."Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses".JOURNAL OF PHYSICS-CONDENSED MATTER 28.8(2016).