Localization model description of diffusion and structural relaxation in glass-forming Cu-Zr alloys

被引：72

作者：

Douglas, Jack F. ^{[1
]}

Betancourt, Beatriz A. Pazmino ^{[1
]}

Tong, Xuhang ^{[2
]}

Zhang, Hao ^{[2
]}

机构：

[1] NIST, Mat Sci & Engn Div, Mat Measurement Lab, Gaithersburg, MD 20899 USA

[2] Univ Alberta, Dept Chem & Mat Engn, Calgary, AB T6G 1H9, Canada

来源：

JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT | 2016年

关键词：

diffusion; disordered systems (theory); molecular dynamics; slow relaxation and glassy dynamics; DYNAMIC HETEROGENEITY; COOPERATIVE MOTION; TRANSITION; LIQUID; MECHANISM; ENTROPY; ORDER; NI;

D O I：

10.1088/1742-5468/2016/05/054048

中图分类号：

O3 [力学];

学科分类号：

08 ; 0801 ;

摘要：

We test the localization model (LM) prediction of a parameter-free relationship between the a-structural relaxation time tau(alpha) and the Debye-Waller factor < u(2)> for a series of simulated glass-forming Cu-Zr metallic liquids having a range of alloy compositions. After validating this relationship between the picosecond ('fast') and long-time relaxation dynamics over the full range of temperatures and alloy compositions investigated in our simulations, we show that it is also possible to estimate the self-diffusion coefficients of the individual atomic species (D-Cu, D-Zr) and the average diffusion coefficient D using the LM, in conjunction with the empirical fractional Stokes-Einstein (FSE) relation linking these diffusion coefficients to tau(alpha). We further observe that the fragility and extent of decoupling between D and tau(alpha) strongly correlate with < u(2)> at the onset temperature of glass-formation T-A where particle caging and the breakdown of Arrhenius relaxation first emerge.

引用

页数：22

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