phasego

We have hosted the application phasego in order to run this application in our online workstations with Wine or directly.

Quick description about phasego:

Phasego is designed for the easy implementation of phase transition analysis and plot of phase diagrams. It can also calculate the thermodynamic properties of materials, including the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Gruneisen parameters, and the Debye temperatures. For the dynamic response properties of materials, Phasego can automatically find the Hugoniot pressure-volume and pressure-temperature relations according to the Rankine-Hugoniot conditions. All these qualities can be obtained based on the quasi-harmonic approximation (QHA) and/or full anharmonic free energy corrections (AFEC) from the high-temperature phonon density of states (DOS). More interestingly, with full anharmonic effects the possible phase boundaries of all the structures provided are analyzed and plotted automatically. So the high pressure and temperature phase diagram can be constructed and plotted easily by Phasego.

Features:

• Automatic calculation of phase diagram based on QHA
• Automatic plot of phase diagram
• Calculation of thermodynamic properties based on QHA
• Taking into account the electronic thermal excitation free energy
• Automatic anharmonic corrections
• Automatic analysis of synthesis and decomposition conditions for compounds

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