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

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 fr...

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Hauptverfasser:	Ita, Joel, Cohen, Ronald E
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Materials Science Physics - Statistical Mechanics
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