QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials
QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials
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DOI：
10.1016/j.actamat.2022.118594
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发表时间：
2022-12
期刊：
影响因子：
9.4
通讯作者：
M. Esters;Andriy Smolyanyuk;C. Oses;David Hicks;S. Divilov;Hagen Eckert;Xiomara Campilongo;C. Toh
中科院分区：
文献类型：
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作者：
M. Esters;Andriy Smolyanyuk;C. Oses;David Hicks;S. Divilov;Hagen Eckert;Xiomara Campilongo;C. Toh
无序材料由于其与有序类似物相比增强的性能而引起了相当大的关注，使其特别适合于高温应用。将这些材料纳入新设备的可行性取决于各种热物理性能。其中，热膨胀对器件稳定性至关重要，尤其是在多组分系统中。然而，它的计算，是相当具有挑战性的替代无序的材料，阻碍计算筛选。在这项工作中，我们引入QH-POCC来利用无序的局部瓦片扩展。该方法为在准简谐近似下计算置换无序化合物的热力学性质提供了一种有效的偏配分函数。两个系统，AuCu 3和CdMg 3，后者是一个候选人的长周期超结构在低温下，通过比较的热膨胀系数和等压热容的计算值与实验验证的方法，表明QH POCC是一个有前途的方法来研究无序系统的热机械性能。
Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these materials into new devices depends on a variety of thermophysical properties. Among them, thermal expansion is critical to device stability, especially in multi-component systems. Its calculation, however, is quite challenging for materials with substitutional disorder, hindering computational screenings. In this work, we introduce QH-POCC to leverage the local tile-expansion of disorder. This method provides an effective partial partition function to calculate thermomechanical properties of substitutionally disordered compounds in the quasi-harmonic approximation. Two systems, AuCu 3 and CdMg 3, the latter a candidate for long-period superstructures at low temperature, are used to validate the methodology by comparing the calculated values of the coefficient of thermal expansion and isobaric heat capacity with experiment, demonstrating that QH-POCC is a promising approach to study thermomechanical properties of disordered systems.