关键词: 分子动力学, 力学性能, 应力

Abstract: The mechanical properties of the α-SiO₂ crystal under the loading of strain were simulated by using molecular dynamics method with Teroff potential function， and the effects of temperature on the mechanical properties of α-SiO₂ were studied. The results show that the α-SiO₂ crystal undergoes three stages of elastic deformation, plastic deformation and fracture deformation in the process of uniaxial loading at room temperature, in which the yield strength is 22.6 GPa, the fract
ure strength is 36 GPa. The transformation of α-SiO₂ from crystal phase to amorphous phase is observed during plastic deformation. The yield strength and elastic modulus of α-SiO₂ decrease gradually with the increase of temp
erature, and the higher temperature, the lower fracture stress and fracture strain, the α-SiO₂ crystal is easy to fracture under high temperature uniaxial loading.

Key words: molecular dynamics, mechanical property, stress