A systematic DFT study of mineral properties using ab initio workflows*

Materials computations, especially the ab initio ones, are intrinsically complex. These difficulties have inspired us to develop a workflow framework, express [1], to automate long and extensive sequences of the ab initio calculations. Various materials properties can be computed in express, e.g., phonon spectrum, static and thermal equations of state, static and high-temperature elasticity, and other thermodynamic properties. It helps users in the preparation of inputs, execution of simulations, and analysis of data. It also tracks the operations and steps that users performed and thus can restore interrupted or failed jobs.

Here, we present the ab initio results facilitated by express of several minerals: akimotoite, albite, bridgmanite, coesite, lime, stishovite, etc. They cover a wide range of crystal systems. For each material, we calculate their thermodynamic properties using the quasi-harmonic approximation with three groups of exchange-correlation functionals: LDA, PBE-GGA, and PBEsol. Their thermoelastic properties are also calculated by the elasticity workflow using the Wu–Wentzcovitch semi-analytical method. These results are compared to other ab initio calculations and experiments, verifying the performance of these functionals and the utility of express.

[1] https://arxiv.org/abs/2109.11724