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Showing 1997Show all
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cond-mat.mtrl-sci1997
Thermal Conductivity of MgO at High Pressures
Ronald E. Cohen
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced…
cond-mat.mtrl-sci1997★ 64 cited
Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations
Joel Ita, Ronald E. Cohen
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 adjusta…