纯石英和含钛石英热膨胀的晶格动力学计算
Lattice Dynamics Calculation of the Thermal Expansion of Pure and Ti-Bearing Fused Silica in the Quasi-Harmonic Approximation
摘要：
采用准谐近似下的自由能最小化晶格动力学计算方法，对纯石英和含钛石英的热膨胀进行了估算。虽然计算给出了从石英到熔融石英的热膨胀系数的预期下降，但高纯度和含钛熔融石英的热膨胀系数对温度曲线的整体形状不能通过准谐波近似再现。该结果是稳健的，并且对系统尺寸和玻璃的退火密度不敏感。
英文摘要：
The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of thermal expansion in going from quartz to fused silica, the overall shape of the coefficient of thermal expansion versus temperature curve for the high-purity and titanium-bearing fused silica is not reproduced by the quasiharmonic approximation. This result is robust and insensitive to system size and annealing density of the glass.
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