Investigation of thermal properties of crystalline alpha quartz by employing different interatomic potentials: A molecular dynamic study

Theoretical study of the thermal conductivity of silica glass–crystal composites

“…39,40 However, the MD simulation results for α-quartz using Deng and Du and BKS potentials are quite different from each other. The MD simulation using Deng and Du potential predicts thermal conductivities of 9.95 ± 0.8 W/(m K) at 300 K, which agrees well with the reported experimental values of 10-12 W/(m K), 3,41,42 whereas the simulation using BKS potential predicts 5.1 ± 0.7 W/(m K), which is quite off from the reported values.…”

“…The MD simulation using Deng and Du potential predicts thermal conductivities of 9.95 ± 0.8 W/(m K) at 300 K, which agrees well with the reported experimental values of 10–12 W/(m K), 3,41,42 whereas the simulation using BKS potential predicts 5.1 ± 0.7 W/(m K), which is quite off from the reported values. It should be noted that our thermal conductivity result of α‐quartz from BKS potential agrees well with the previous simulation results 42–44 …”

“…It should be noted that our thermal conductivity result of α-quartz from BKS potential agrees well with the previous simulation results. [42][43][44] Figure 2 shows the normalized HCACFs of silica glass, an NT structure, and α-quartz. As clearly shown in Figure 2, all of the HCACFs are converged within the designated correlation time of 5 ps for glassy and NT structures and 12 ps for α-quartz.…”

“…To validate the cell size dependency of our simulations, including the effect of the phonon mean free path, we also performed different cell size tests up to the cell size of [3,4,37,38,40] for silica glass and Refs. [3,41,42] for α-quartz 11.80 nm × 13.60 nm × 3.24 nm (n = 4) or the NT diameter of 8 nm with the same volume fraction (∼30 vol%) as the NT10 sample using both Deng and Du and BKS potentials as shown in Figure 3. This cell size-dependent test reveals that the thermal conductivity simulation results with the cell with 2 nm NT diameter (n = 1) is within the error range of that with the cell size with NT diameter of 8 nm (n = 4).…”

Understanding the Anisotropic Mechanical Behavior of Single‐Crystalline Alpha Quartz From the Insight of Molecular Dynamics

“…There are several studies that showed that the thermal properties (Molaei et al., 2021; Nikolic et al., 2001), etching properties (Cheng et al., 2005), shock response (Zhang et al., 2022), and electrical conductivity (Wang et al., 2010) of crystalline quartz are anisotropic. In this section, the mechanical properties of crystalline quartz were studied in three different orientations, and the results are illustrated in Figure 3.…”