In the present work, the thermal properties of crystalline α-quartz, including thermal conductivity (TC) and thermal expansion coefficient (TEC), are studied using the non-equilibrium molecular dynamics (NEMD) simulation method. Since there is a dependence on interatomic potentials in simulation results, the thermal conductivity and thermal expansion coefficient of crystalline α- quartz is computed using various force fields in a temperature range from 200 K to 1000 K compare which concurs better with experimental findings. Arising from the present molecular dynamic simulation by different force fields such as Tersoff, Vashishta, Stillinger-Weber, Meam, BKS, ReaxFF, and Morse, the thermal conductivities that were carried out using the ReaxFF and BKS are more accurate. It is also founded that predicted thermal conductivity at higher temperatures shows a better agreement with experimental values. In terms of TEC, Tersoff and SW corroborate the experimental remarks and give a smaller magnitude of TEC in z direction. On the other hand, in contradiction with the other force fields, Meam potential presents no significant TEC variation with temperature alteration.

在本工作中，使用非平衡分子动力学（NEMD）模拟方法研究了晶体α石英的热性质，包括热导率（TC）和热膨胀系数（TEC）。由于在模拟结果中依赖于原子间电势，因此使用200 K至1000 K温度范围内的各种力场来计算晶体α-石英的热导率和热膨胀系数，这与实验结果更好地吻合。根据目前的分子动力学模拟，通过不同的力场（例如Tersoff，Vashishta，Stillinger-Weber，Meam，BKS，ReaxFF和Morse），使用ReaxFF和BKS进行的热导率更加准确。还发现，在较高温度下预测的热导率与实验值显示出更好的一致性。在TEC方面，Tersoff和SW证实了实验结果，并在z方向给出了较小的TEC幅值。另一方面，与其他力场相反，Meam势不会随温度变化而呈现出显着的TEC变化。