Abstract
A new modification of the Debye–Gruneisen model is proposed. It takes explicitly into account the anharmonicity of phonon modes, which leads to the nonlinear dependence of energy levels on quantum numbers. The low-temperature version of this model considering anharmonic displacement of only the lowest energy levels of both longitudinal and transverse phonons is developed. This model, calibrated on results of DFT ab initio calculations, reproduces all predicted low-temperature thermodynamic properties of diamond at pressures up to 1 TPa, including the region of its negative thermal expansion.
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