Paper Search Console

Home Search Page Alphabetical List About Contact

Journal Title

Title of Journal: J. Phase Equilib. Diffus.

Search In Journal Title:

Abbravation: Journal of Phase Equilibria and Diffusion

Search In Journal Abbravation:


Springer US

Search In Publisher:



Search In DOI:



Search In ISSN:
Search In Title Of Papers:

Self-Diffusion Coefficient of fcc Mg: First-Principles Calculations and Semi-Empirical Predictions

Authors: Dongdong Zhao, Yi Kong, Aijun Wang, Liangcai Zhou, Senlin Cui, Xiaoming Yuan, Lijun Zhang, Yong Du,

Publish Date: 2011/02/23
Volume: 32, Issue:2, Pages: 128-137
PDF Link


First-principles calculations and semi-empirical equations are employed to determine the self-diffusion mobility of fcc Mg. All factors entering the vacancy-mediated self-diffusion coefficient, which include the equilibrium lattice parameter, the enthalpy of vacancy formation and atom migration, and the vibrational entropy of vacancy formation as well as the effective frequency, are evaluated with the local density approximation (LDA) and generalized gradient approximation (GGA) in first-principles calculations. These computed quantities are then utilized to calculate the self-diffusion coefficient of fcc Mg. For comparison, four widely used semi-empirical equations are also used to estimate the self-diffusion coefficient of fcc Mg. The comparisons show that first-principles calculations and semi-empirical equations yield values close to the activation energy Q for self-diffusion of fcc Mg from the LDA calculation, but the diffusion prefactor D 0 predicted from the four semi-empirical equations are all about one order of magnitude larger than those from the first-principles calculations. Based on the comparison for the self-diffusion coefficients of fcc Al computed with the first-principles method and semi-empirical approaches, it is concluded that the self-diffusion coefficient of fcc Mg calculated with the LDA method is more accurate than the estimation from semi-empirical approaches.



Search In Abstract Of Papers:
Other Papers In This Journal:

Search Result:

Help video to use 'Paper Search Console'