Abstract 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 α-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 α-quartz was calculated and plotted. The stress-strain behavior of α-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 α-quartz depends on the temperature, mostly in lower temperatures, and decreases with increasing the temperature. Stress-Strain curves show that the mechanical properties of α-quartz vary meaningfully with temperature and strain rate.

中文翻译：

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单晶α-石英热导率和力学性能的分子动力学研究

摘要 二氧化硅或石英是最重要的自然资源之一，而硅酸盐是地球90%以上矿物的主要成分。本研究通过使用非平衡分子动力学 (NEMD) 模拟方法研究了 α-石英的机械性能和热导率。选择适用于石英晶体的 Beest、Kramer 和 van Santen (BKS) 成对原子间势来描述原子间相互作用。计算并绘制了α-石英的径向分布函数（RDF）。还使用经典分子动力学研究了 α-石英在不同温度和应变速率下在单轴拉伸载荷下的应力应变行为。发现α-石英的热导率取决于温度，主要是在较低温度下，并随温度升高而降低。应力-应变曲线表明，α-石英的力学性能随温度和应变速率而显着变化。