Assessing Effects of van der Waals Corrections on Elasticity of Mg(3)Bi(2−x)Sb(x) in DFT Calculations

As a promising room-temperature thermoelectric material, the elastic properties of Mg(3)Bi(2−x)Sb(x) (0 ≤ x ≤ 2), in which the role of van der Waals interactions is still elusive, were herein investigated. We assessed the effects of two typical van der Waals corrections on the elasticity of Mg(3)Bi(2−x)Sb(x) nanocomposites using first-principles calculations within the frame of density functional theory. The two van der Waals correction methods, PBE-D3 and vdW-DFq, were examined and compared to PBE functionals without van der Waals correction. Interestingly, our findings reveal that the lattice constant of the system shrinks by approximately 1% when the PBE-D3 interaction is included. This leads to significant changes in certain mechanical properties. We conducted a comprehensive assessment of the elastic performance of Mg(3)Bi(2−x)Sb(x), including Young’s modulus, Poisson’s ratio, bulk modulus, etc., for different concentration of Sb in a 40-atom simulation box. The presence or absence of van der Waals corrections does not change the trend of elasticity with respect to the concentration of Sb; instead, it affects the absolute values. Our investigation not only clarifies the influence of van der Waals correction methods on the elasticity of Mg(3)Bi(2−x)Sb(x), but could also help inform the material design of room-temperature thermoelectric devices, as well as the development of vdW corrections in DFT calculations.