Building a database of thermoelastic properties using ab initio workflows

Materials computations of thermoelastic properties, especially of the ab initio kind, are intrinsically complex. These difficulties have inspired us to develop a workflow framework, express, to automate long and extensive sequences of ab initio calculations. Various materials properties can be computed in express, e.g., static equation of state, phonon density of states, thermal equation of state, 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 perform and thus can restore interrupted or failed jobs.

In this release, we implemented new workflows: static elasticity and thermoelasticity workflows. With the integration of our cij code, which uses the Wu–Wentzcovitch semi-analytical method, we can calculate high-pressure and high-temperature thermoelastic coefficients and acoustic velocities of crystalline materials. These data are saved to a database for future predictions and searches.