Department of Physics, Abbottabad University of Science & Technology, Abbottabad, 22010, Pakistan.
Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan.
J Mol Graph Model. 2024 Dec;133:108861. doi: 10.1016/j.jmgm.2024.108861. Epub 2024 Sep 10.
This work examines the predicted stable halide perovskites' elastic, acoustical, and thermal characteristics. The work uses the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) technique through PBE-GGA to compute compounds in the WIEN2K algorithm. The ELATE program for the evaluation of elastic tensors to plot 2D and 3D graphs was also used. The bulk modulus, Young's modulus, shear modulus, anisotropy factors, Cauchy pressure, Pugh's ratio, Poisson's ratio, Kleinman's parameter, Lame's coefficient, Vicker's hardness, sound velocities, Gruneisen parameter and even melting and Debye temperature were computed. The mechanical and elastic properties are reported for the first time for most of the compounds, demonstrating that the investigated HPs-aside from TlBeF, BaAgBr, and CsTcl-are mechanically stable and exhibit weaker resistance against shear distortion than they do to unidirectional compression. The results of Poisson's, Pugh's, and Frantsevich's ratios data prove that all materials are ductile except SrLiF. The estimated Poisson's ratio data indicates the metallic bonding nature of HPs, whereas only SrLiF exhibits covalent behavior with ν = 0.23. Debye temperature for SrLiF, ZnLiF, ZnScF, CsRhCl, CsRuCl, and CsBeCl is greater than 200 K which signifies their hardness, thermal conductivity, and high sound velocities. The large melting temperature values, make them suitable for high-temperature industrial applications. The anharmonicity effect is highest for CaCuBr (3.265) and lowest for SrLiF (1.402). The current approach calculates elastic and mechanical properties, providing a practical understanding of various physical processes and enabling technology developers to utilize compounds in diverse applications.
这项工作研究了预测的稳定卤化物钙钛矿的弹性、声学和热特性。该工作使用全势能线性化增强平面波（FP-LAPW）技术，通过 PBE-GGA 在 WIEN2K 算法中计算化合物。还使用了用于评估弹性张量的 ELATE 程序来绘制 2D 和 3D 图。计算了体弹性模量、杨氏模量、剪切模量、各向异性因子、Cauchy 压力、Pugh 比、泊松比、Kleinman 参数、Lame 系数、Vicker 硬度、声速、Gruneisen 参数，甚至熔点和德拜温度。大多数化合物的力学和弹性性能都是首次报道，表明所研究的 HPs（除了 TlBeF、BaAgBr 和 CsTcl 之外）在机械上是稳定的，并且它们对剪切变形的抵抗力比单向压缩弱。泊松比、普朗特比和弗兰采维奇比数据的结果证明，除 SrLiF 外，所有材料都是延性的。估计的泊松比数据表明 HPs 具有金属键合性质，而只有 SrLiF 表现出 ν=0.23 的共价行为。SrLiF、ZnLiF、ZnScF、CsRhCl、CsRuCl 和 CsBeCl 的德拜温度大于 200 K，表明它们具有硬度、导热性和高声速。大的熔点值使它们适用于高温工业应用。CaCuBr（3.265）的非谐性效应最高，SrLiF（1.402）的非谐性效应最低。当前方法计算弹性和力学性能，为各种物理过程提供了实际的理解，并使技术开发人员能够在各种应用中利用化合物。
