This title appears in the Scientific Report :
2011
Please use the identifier:
http://hdl.handle.net/2128/10906 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.83.224201 in citations.
Transport properties and Stokes-Einstein relation in a computer-simulated glass-forming Cu_33.3Zr_66.7 melt
Transport properties and Stokes-Einstein relation in a computer-simulated glass-forming Cu_33.3Zr_66.7 melt
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,...
Saved in:
Personal Name(s): | Han, X.J. |
---|---|
Schober, H.R. | |
Contributing Institute: |
Theoretische Nanoelektronik; PGI-2 |
Published in: | Physical Review B Physical review / B, 83 83 (2011 2011) 22 22, S. 224201 224201 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
224201 |
DOI: |
10.1103/PhysRevB.83.224201 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
83 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.83.224201 in citations.
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. |