Phasego: A toolkit for automatic calculation and plot of phase diagram

2019-07-22T08:29:09Z (GMT) by Zhong-Li Liu
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The Phasego package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. 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. For the single phase analysis, Ph... Title of program: Phasego Catalogue Id: AEVQ_v1_0 Nature of problem Materials usually undergo structural phase transitions when the environmental pressure and temperature are elevated to high enough values. The phase transition process obeys the principle of lowest Gibbs free energy. In addition to the static energy, current density functional theory (DFT) calculations can easily give the phonon density of states of lattice vibrations, from which the Helmholtz free energy of phonons are reduced. Then Gibbs free energy can be achieved for the analysis of phase st ... Versions of this program held in the CPC repository in Mendeley Data AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018 AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018