![]() ![]() For the single phase analysis, Phasego can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure–volume–temperature relations, the Grüneisen parameters, and the Debye temperatures. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. The Phasego package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations.
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