YX3(X = In、Sn、Tl 和 Pb)金属间化合物的弹性波速、德拜温度和显微硬度

R. Mezouar, Nacer Logzit, Abdelfateh Benmakhlouf
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摘要

在本研究中,我们回顾并报告了一些具有稳定立方 AuCu3 型结构的非磁性 YX3(X = In、Sn、Tl 和 Pb)金属间化合物的纵向、横向和平均弹性波速以及德拜温度的理论预测。这里使用的晶格参数和弹性常数来自 Abraham 等人的研究[1],使用的是广义梯度近似(PBE-GGA)。我们对结果进行了分析,并将其与现有的理论和实验数据进行了比较,发现两者总体上吻合良好。我们得出的 YSn3 材料德拜温度 θD 值(224.4 K)与实验值(210 K)之间的偏差约为 6.62%,而我们得出的 YTl3 金属间化合物横向弹性波速度(1401 m/s)与计算值(1470 m/s)之间的偏差约为 4.93%。此外,还预测了 YX3 金属间化合物晶面 (100)、(110) 和 (111) 的杨氏模量和泊松比。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Elastic wave speeds, Debye temperature and microhardness of YX3 (X = In, Sn, Tl and Pb) intermetallic compounds
In the present work, we reviewed and report on the theoretical prediction of the longitudinal, transverse and average elastic wave veloci-ties, and the Debye temperature for some nonmagnetic YX3 (X = In, Sn, Tl, and Pb) intermetallic compounds with stable cubic AuCu3-type structure. The lattice parameters and the elastic constants used here are taken from the work of Abraham et al [1] using the general-ized gradient approximation (PBE-GGA). Our results are analyzed and compared with the available theoretical and experimental data, and in general a good agreement is found. The deviation between our value (224.4 K) of the Debye temperature θD for YSn3 material and the experimental one (210 K) is around 6.62%, while the deviation between our result (1401 m/s) of the transverse elastic wave velocity for YTl3 intermetallic material and the calculated one (1470 m/s) is about 4.93%. In addition the Young’s Modulus and Poisson’s Ratio of YX3 intermetallic compounds for the crystallographic planes (100), (110) and (111) are predicted.
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