Effect of composition on vacancy mediated diffusion in random binary alloys: First principles study of the Si1-xGex system

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作者：

机构：

[1] Ramanarayanan, Panchapakesan

[2] Cho, Kyeongjae

[3] Clemens, Bruce M.

来源：

Ramanarayanan, P. (panchram@stanford.edu) | 1600年 / American Institute of Physics Inc.卷 / 94期

关键词：

Activation energy - Approximation theory - Composition - Computer simulation - Diffusion - Monte Carlo methods - Probability density function - Silicon compounds;

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摘要：

The effect of composition on the self-diffusivity of Si and Ge in Si1-xGex by using first principles is presented in the article. The Ge activation-minus-formation (AMF) energy was combined with the vacancy formation energy to find the variation of the activation energy for Ge diffusion in Si1-xGex as a function of composition. The variation of the correlation factor for Ge diffusion in Si1-xGex as a function of composition and temperature is also presented.

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