Molecular dynamics studies of thermal conductivity and mechanical properties of single crystalline alpha-quartz

F Molaei and H Siavoshi, SOLID STATE COMMUNICATIONS, 320, 114020 (2020).

DOI: 10.1016/j.ssc.2020.114020

Silicon dioxide or quartz is one of the most important natural resources, and silicates are the prominent content of more than 90% of the earth's minerals. This research investigates the mechanical properties and thermal conductivity of alpha-quartz by using non- equilibrium molecular dynamics (NEMD) simulation method. The Beest, Kramer, and van Santen (BKS) pairwise interatomic potential suitable for quartz crystal was chosen to describe the interatomic interactions. The radial distribution function (RDF) of alpha-quartz was calculated and plotted. The stress-strain behavior of alpha-quartz under uniaxial tensile loading in different temperatures and strain rates was also studied using classical molecular dynamics. It was found that the thermal conductivity of alpha-quartz depends on the temperature, mostly in lower temperatures, and decreases with increasing the temperature. Stress-Strain curves show that the mechanical properties of alpha-quartz vary meaningfully with temperature and strain rate.

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