High-Throughput Mechanical and Elastic Properties of Two-Dimensional Materials from First Principles

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present an efficient and accurate approach for calculating the elastic and bending rigidity tensor of crystalline solids based on interatomic force constants and Born perturbation theory, valid equivalently for any dimension. We implement the theory in the first-principles Quantum ESPRESSO software suite, and perform an extensive validation against conventional finite-difference calculations and experimental measurements for Si, NaCl, graphene and monolayer MoS₂. The developed computational approach is then applied to the high-throughput screening of around one-thousand two-dimensional materials from the MC2D database, where we identify various candidates with outstanding or unique mechanical properties. The methodology developed and elastic database of two-dimensional materials produced in this work will benefit the discovery and design of novel functional materials.