The AFLOW computational materials data repository contains first-principles calculated data for over 1.7 million entries, both for experimentally observed and hypothetical structures. The Automatic Elasticity Library (AEL) and Automatic GIBBS Library (AGL, Debye-Gruneisen model) modules of the AFLOW computational framework have been used to calculate the thermal and mechanical properties as a function of pressure and temperature for over 5000 of these materials. The elastic stiffness tensor and associated quantities for structures that are elastically unstable under ambient conditions are calculated at high pressure by applying a set of independent normal and shear strains to a compressed unit cell, with appropriate volume scaling factors determined automatically using the equations of state implemented in AGL. This functionality enables the automated determination of the mechanical stability and behavior of different structural phases under extreme conditions.

High-pressure thermo-mechanical properties in the AFLOW database

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.