Journal
PHYSICAL REVIEW B
Volume 83, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.224201
Keywords
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Funding
- National Natural Science Foundation of China [50371043, 50890174]
- Shanghai Municipal Natural Science Foundation [10ZR1415700]
- Research Fund for the Doctoral program of Higher Education of China [20100073120008]
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Molecular dynamics simulation with a modified embedded atom potential was used to study transport properties and the Stokes-Einstein relation of a glass-forming Cu33.3Zr66.7 metallic melt. Upon cooling, at high temperatures, the self-diffusion coefficients of the two species evolve nearly parallel, whereas they diverge below 1600 K. The viscosity as function of temperature is calculated from the Green-Kubo equation. The critical temperature of mode coupling theory T-c is found as 1030 K, from both the transport properties and the alpha-relaxation time. It is found that the Stokes-Einstein relation between viscosity and diffusivity breaks down at around 1600 K, far above T-c and even above the melting temperature. The temperature dependence of the effective diameter in the Stokes-Einstein relation correlates closely with the first derivative of the ratio of the self-diffusion coefficients of the two components. We propose that the onset of Stokes-Einstein relation breakdown could be predicted quantitatively by the divergence behavior of diffusion coefficients, and the breakdown of Stokes-Einstein relation is ascribed to the sudden increase of the dynamic heterogeneity.
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