Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations

Details Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations

1997-06-12

arxiv.org/abs/cond-mat/9706130v1

Physics

Condensed Matter

Materials Science

4 pages, latex, 1 figure, revtex, submitted to PRL

Scientific paper

10.1103/PhysRevLett.79.3198

The free energies of vacancy pair formation and migration in MgO were computed via molecular dynamics using free-energy integrations and a non-empirical ionic model with no adjustable parameters. The intrinsic diffusion constant for MgO was obtained at pressures from 0 to 140 GPa and temperatures from 1000 to 5000 K. Excellent agreement was found with the zero pressure diffusion data within experimental error. The homologous temperature model which relates diffusion to the melting curve describes well our high pressure results within our theoretical framework.

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