About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Physical Review Letters
Paper
First-principles calculations of self-diffusion constants in silicon
Abstract
We report the first parameter-free calculations of self-diffusion constants in silicon. We have computed diffusion constants for the defect-mediated mechanisms using the local-density approximation in combination with ab initio molecular-dynamics simulations and obtained the diffusion constant for the concerted exchange mechanism from earlier results by Pandey and Kaxiras. We obtain diffusion constants in the range of the experimental values, with the self-interstitial mechanism dominating over the contribution of the other mechanisms. © 1993 The American Physical Society.