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Barrera, G.D.; Taylor, M.B.; Allan, N.L.; Barron, T.H.K.; Kantorovich, L.N.; Mackrodt, W.C. "Ionic solids at elevated temperatures and high pressures: MgF2" (1997) Journal of Chemical Physics. 107(11):4337-4344
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Abstract:

A combination of periodic Hartree-Fock theory, quasiharmonic lattice dynamics, and molecular dynamics is used to study the behavior of MgF2 at elevated temperatures and/or high pressures. Particular attention is paid to the pressure-induced transition from the rutile to the fluorite structure in view of earlier theoretical estimates of the transition pressure, which differ widely. It is shown that previously reported potentials obtained by fitting to empirical data fail to reproduce thermodynamic properties. To rectify this, a new set of consistent two-body potentials has been derived from ab initia periodic Hartree-Fock calculations. Lattice dynamics calculations in the quasiharmonic approximation based on these potentials has been used to study the two phases of MgF2 at high T and P. The resulting transition pressure and that obtained directly from Hartree-Fock calculations in the static limit are both ≤30 GPa, which is close to the experimental value but appreciably lower than a previous molecular dynamics value of over 130 GPa. The variation of quantities such as (∂P/∂T)v which play a central role in the formulation of approximate equations of state is also considered. © 1997 American Institute of Physics.

Registro:

Documento: Artículo
Título:Ionic solids at elevated temperatures and high pressures: MgF2
Autor:Barrera, G.D.; Taylor, M.B.; Allan, N.L.; Barron, T.H.K.; Kantorovich, L.N.; Mackrodt, W.C.
Filiación:School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
School of Chemistry, University of St. Andrews, St. Andrews, Fife KY16 9ST, United Kingdom
Universidad de Buenos Aires, Fac. de Ciencias Exactes y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Año:1997
Volumen:107
Número:11
Página de inicio:4337
Página de fin:4344
DOI: http://dx.doi.org/10.1063/1.474774
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v107_n11_p4337_Barrera

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Citas:

---------- APA ----------
Barrera, G.D., Taylor, M.B., Allan, N.L., Barron, T.H.K., Kantorovich, L.N. & Mackrodt, W.C. (1997) . Ionic solids at elevated temperatures and high pressures: MgF2. Journal of Chemical Physics, 107(11), 4337-4344.
http://dx.doi.org/10.1063/1.474774
---------- CHICAGO ----------
Barrera, G.D., Taylor, M.B., Allan, N.L., Barron, T.H.K., Kantorovich, L.N., Mackrodt, W.C. "Ionic solids at elevated temperatures and high pressures: MgF2" . Journal of Chemical Physics 107, no. 11 (1997) : 4337-4344.
http://dx.doi.org/10.1063/1.474774
---------- MLA ----------
Barrera, G.D., Taylor, M.B., Allan, N.L., Barron, T.H.K., Kantorovich, L.N., Mackrodt, W.C. "Ionic solids at elevated temperatures and high pressures: MgF2" . Journal of Chemical Physics, vol. 107, no. 11, 1997, pp. 4337-4344.
http://dx.doi.org/10.1063/1.474774
---------- VANCOUVER ----------
Barrera, G.D., Taylor, M.B., Allan, N.L., Barron, T.H.K., Kantorovich, L.N., Mackrodt, W.C. Ionic solids at elevated temperatures and high pressures: MgF2. J Chem Phys. 1997;107(11):4337-4344.
http://dx.doi.org/10.1063/1.474774