The anisotropic mechanical properties of Tl₄Ag₁₈Te₁₁ compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. Tl₄Ag₁₈Te₁₁ compound was optimized in the I4mm space group and the formation energy was determined as a negative value that is the indication of the experimental synthesizability of this compound. The optimized crystal structure was employed for the calculations of the elastic constants and the obtained values revealed the mechanical stability of Tl₄Ag₁₈Te₁₁ compound. The polycrystalline properties were determined such as shear modulus, Poisson’s ratio, etc. In addition, the anisotropic elastic properties were presented. The direction dependent sound waves velocities, polarization of the sound waves, enhancement factor and the power flow angle were determined. The thermal conductivity studies were performed and the minimum thermal conductivity (0.259 ​W ​m⁻¹K⁻¹) and the diffusion thermal conductivity (0.202 ​W ​m⁻¹K⁻¹) were calculated. This study illustrates the capability of this compound for the thermoelectric materials.

在这项工作中，通过使用密度泛函理论计算和Vienna Ab-initio模拟软件包，首次详细研究了Tl ₄ Ag ₁₈ Te ₁₁化合物的各向异性力学性能。在I4mm空间组中优化了Tl ₄ Ag ₁₈ Te ₁₁化合物，并将形成能确定为负值，这表明该化合物的实验合成性。优化的晶体结构用于弹性常数的计算，所得值揭示了Tl ₄ Ag ₁₈ Te ₁₁的机械稳定性。复合。确定多晶性能，例如剪切模量，泊松比等。此外，还给出了各向异性弹性性能。确定了与方向有关的声波速度，声波的极化，增强因子和功率流角。进行了导热系数研究，并计算了最小导热系数（0.259 W m ^-1 K ^-1）和扩散导热系数（0.202 W m ^-1 K ^-1）。这项研究说明了该化合物在热电材料中的能力。