Mechanical behavior of alpha quartz with void defects under tension: a molecular dynamics study using different interatomic potentials

Abstract

This study employs a series of molecular dynamics (MD) simulations, utilizing three commonly used interatomic potentials, i.e. van Beest, Kramer, and van Santen (BKS), Vashishta, and Tersoff to analyze the structural and mechanical characteristics within both void-free and single-void α-quartz configurations. Two distinct ensembles, NVT and NPT, were separately applied to investigate the tensile response. The validation of MD results included a comparative study of the three potentials as well as a comparison with experimental microstructural and tension studies. While BKS and Vashishta potentials accurately calculated the bond lengths, density and lattice parameters compared to the experimental values for void-free α-quartz, the results obtained with Tersoff potential exhibited relatively large deviations. The BKS potential offered an accurate description of the mechanical response of α-quartz by successfully predicting stress–strain curves. The Vashishta potential overpredicted Young’s modulus as compared to BKS. The Tersoff potential could capture the elastic deformation but was unable to predict the fracture behavior. The presence of a spherical void significantly reduced mechanical behavior of α-quartz, and the extent of this reduction was highly related to void size. When applying the BKS potential with an NVT ensemble, the ultimate tensile strengths decreased by 19% and 72% with void sizes of 2.5 and 15 Å, respectively. Equivalent stress analysis reveals that the BKS potential can effectively capture greater stress concentration around the void compared to other two potentials. Based on the comparison study, the BKS potential seems to be the most suitable one to describe α-quartz under tension in a realistic manner.