Ab initio up to the melting point: Anharmonicity and vacancies in aluminum

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First principles phonon calculations in materials science (2015, background): “city. QHA is known as a reasonable approximation in a wide temperature range below melting point except for temperatures very close to melting point where higher-order terms in Eq. (1) become evident [35]. 5. Stability condition and imaginary mode At equilibrium, @ @r (l) = 0, a crystal is dynamical”
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one (2015, background): “The same applies to the class of new methods which are capable of computing highly accurate anharmonic contributions which have been recently developed and applied to pure fcc elements [20,21].”
Density-Functional Perturbation Theory for Quasi-Harmonic Calculations (2011, unknown): “…investigate the thermal properties of BCC (Quong & Liu 1997, Liu et al. 1999, Debernardi et al. 2001), FCC (Debernardi et al. 2001, Li & Tse 2000, Grabowski et al. 2009, Xie et al. 2000, Narasimhan & de Gironcoli 2002, Xie, de Gironcoli, Baroni & Scheffler 1999a, Tsuchiya 2003, Sun et al. 2008),…”
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys (2019, background): “, the specific heat capacity or thermal expansion coefficient, in particular close to the melting point [63].”