Elastic Constants of Few-Layer α‑Sb₂O₃ from First-Principles Calculations: Insights into Mechanical Properties.

ABSTRACT: Using first-principles calculations and strain-energy methods, we investigate the elastic constants of the inorganic molecular crystal few-layer α-Sb₂O₃, including stiffness constants (C _ij ), bulk modulus (B), Young's modulus (E), shear modulus (G), and Poisson's ratio (ν). The study revealed that for few-layer α-Sb₂O₃, the values of B and E consistently exceed those of G. For instance, in monolayer α-Sb₂O₃, B = 22.00 N/m, E = 31.09 N/m > G = 12.02 N/m. Additionally, its elastic constants, apart from ν, increase nearly linearly with the number of layers. We further reveal that its unique elastic constants are collectively governed by wea

SUBMITTER: Kang YL 

PROVIDER: S-EPMC12290973 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature