Abstract
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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