Ionic solids at elevated temperatures and high pressures: MgF[sub 2]

Barrera, G.D.; Taylor, M.B.; Allan, N.L.; Barron, T.H.K.; Kantorovich, L.N.; Mackrodt, W.C.
September 1997
Journal of Chemical Physics;9/15/1997, Vol. 107 Issue 11, p4337
Academic Journal
Studies the behavior of the ionic form of magnesium fluoride at high temperatures and pressures. Attention to the pressure-induced transition from the rutile to the fluorite structure; Use of the combination of periodic Hartree-Fock theory, quasiharmonic lattice dynamics and molecular dynamics to perform the study.


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