(9a) New Milestones and Challenges in High-Throughput Computation of Elastic Properties on the Materials Project

Persson, K., Lawrence Berkeley Lab
Since its inception in 2010, The Materials Project has sought to use best-practices from information technology to make the process of computational simulation of solid compounds more efficient, well-documented, and shareable. To this effect, a high-throughput workflow for determining the second-order elastic tensor from density functional theory calculations was developed in 2014 and initiated with the publication of around 1000 elastic tensors, making it the largest online repository of computational elastic properties of materials. In this work, we report on the progress of our production workflow, refined from the original version, and the expansion of our database to over 4,500 elastic tensors. In addition, we report on the development of computational tools which may be used to compute properties derived from the elastic tensor, including sound velocity, debye temperature, and thermal conductivity. We report on the expansion of our infrastructure to include functionality that may be used to determine third and even fourth-order elastic constants from stress-strain data, and similarly on derived properties from these values like the gruneisen parameter and thermal expansion coefficients. Lastly, we provide an example of how elastic properties might be targeted in high-throughput searches from work in which we explore and identify new materials with negative poisson's ratios, or auxetic materials.