Periodic Hartree-Fock study of B1 ⇌ B2 reactions: phase transition in CaO

Details Periodic Hartree-Fock study of B1 ⇌ B2 reactions: phase transition in CaO Periodic Hartree-Fock study of B1 ⇌ B2 reactions: phase transition in CaO

Aug 1992

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1992pepi...72..286d&link_type=abstract

Physics of the Earth and Planetary Interiors, Volume 72, Issue 3-4, p. 286-298.

Physics

4

Scientific paper

The periodic Hartree-Fock method has been used to sample the potential energy hypersurface of CaO to determine a collective reaction pathway between the low-pressure (NaCl) and high-pressure (CsCl) phases. The predicted transition pressure, 68 GPa, is in good agreement with both experimental data and previous theoretical studies. At low pressure the enthalpy (E + PV) surface presents only one minimum corresponding to the B1 (NaCl) structure. A second minimum appears at the B2 (CsCl) geometry when the pressure is increased. The transformation kinetics is estimated using the Johnson-Mehl model coupled to random nucleation and interface-controlled growth. Independently of the interfacial energy, the kinetics is highly pressure dependent. A pressure hysteresis loop is predicted. The results presented are in qualitative agreement with available data.

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