Title | Diffusion in a Cu-Zr metallic glass studied by microsecond-scale molecular dynamics simulations |
Publication Type | Journal Article |
Year of Publication | 2015 |
Authors | Zhang, Y, Wang, CZ, Mendelev, MI, Zhang, F, Kramer, MJ, Ho, KM |
Journal | Physical Review B |
Volume | 91 |
Pagination | 180201 |
Date Published | 05 |
Type of Article | Article |
ISBN Number | 1098-0121 |
Accession Number | WOS:000353878200001 |
Keywords | alloys, liquid, system |
Abstract | Icosahedral short-range order (ISRO) has been widely accepted to be dominant in Cu-Zr metallic glasses (MGs). However, the diffusion mechanism and correlation of ISRO and medium-range order (MRO) to diffusion in MGs remain largely unexplored. Here, we perform a long time annealing up to 1.8 mu s in molecular dynamics simulations to study the diffusion mechanism and the relationship between atomic structures and the diffusion path in a Cu64.5Zr35.5 MG. It is found that most of the diffusing events performed by the diffusing atoms are outside ISRO and the Bergman-type MRO. The long-range diffusion in MGs is highly heterogeneous, via collective diffusing events through the liquidlike channels in the glass. Our results clearly demonstrate a strong correlation between the atomic structures and transport in MGs. |
DOI | 10.1103/PhysRevB.91.180201 |
Custom 1 | Structures and Dynamics |