Study of elastic properties of Na2SO4-V crystal by DFT method

Abstract

This paper studies the elastic properties of doped Na₂SO₄ crystal using the density functional theory (DFT) method with the HSE06 hybrid functional. The work aims to understand the mechanical characteristics of Na₂SO₄ at different pressures in order to develop more efficient thermoluminescent dosimeters (TLDs). The results show that at pressures up to 15 GPa, a number of structural changes occur that affect the plasticity and elasticity of the material. An important achievement was the identification of critical points at which the crystal changes its behavior: the transition from a plastic to a brittle state occurs at a pressure of about 12 GPa. The paper details the mechanisms governing the deformation of the crystal under pressure and discusses the possibility of phase transitions. These findings have important implications for the future use of Na₂SO₄ in radiation dosimetry and other applications where the material's resistance to mechanical stress is critical.