A new method for an old topic: Efficient and reliable estimation of material bulk modulus

Bulk modulus is a key material property which provides fundamentals on the chemical bonding nature of a material as well as for deriving other related material properties, such as Young's modulus and Grüneinsen constant. Traditional numerical methods of estimating bulk modulus often involve layers of approximations and cost considerably. In this work, we propose a novel and efficient numerical framework to estimate bulk modulus using the ab initio calculated data. Based on the generalized polynomial chaos expansion (gPC) method, our approach does not impose any physical priori and is mathematically rigorous and versatile. We have demonstrated the reliability and efficiency of the proposed method by estimating the bulk modulus of Ti₃SiC₂ and Sb₂Te₃ with comparison to conventional methods.