Santonocito A, Patrizi B, Pirri A, Vannini M, Toci G
Dipartimento di Chimica, Università di Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy.
Istituto Nazionale di Ottica, Consiglio Nazionale delle Ricerche, INO-CNR, Via Madonna del Piano 10, 50019, Sesto Fiorentino, FI, Italy.
Sci Rep. 2024 Jun 10;14(1):13343. doi: 10.1038/s41598-024-63302-6.
In this paper we report on a computationally cost-effective method designed to estimate the thermal conductivity of optical materials based on cubic oxide including mixed ones, i.e. solid solutions of different oxides. The proposed methodology take advantage from Density Functional Theory (DFT) calculations to extract essential structural parameters and elastic constants which represent the inputs for revised versions of Slack and Klemens equations relating thermal conductivity to elastic constants. Slack equation is modified by the introduction of a corrective factor that incorporates the Grüneisen parameter γ, while in the revised Klemens equation a distortion parameter accounting for the impact of point defects on lattice symmetry is added, which is a critical factor in determining thermal conductivity in optical materials with mixed compositions. The theoretical results were found in good agreement with experimental data, showing the reliability of our proposed methodology.
在本文中，我们报告了一种计算成本效益高的方法，该方法旨在基于立方氧化物（包括混合氧化物，即不同氧化物的固溶体）来估算光学材料的热导率。所提出的方法利用密度泛函理论（DFT）计算来提取基本结构参数和弹性常数，这些参数是将热导率与弹性常数相关联的Slack和Klemens方程修订版的输入。通过引入包含格林艾森参数γ的校正因子对Slack方程进行了修正，而在修订的Klemens方程中添加了一个畸变参数，该参数考虑了点缺陷对晶格对称性的影响，这是确定混合成分光学材料热导率的关键因素。理论结果与实验数据吻合良好，表明了我们所提出方法的可靠性。
