六方铼力学性能的DFT研究
A DFT study of mechanical properties of hcp Rhenium
摘要：
本文采用密度泛函理论（DFT）对hcp Re的结构、弹性、力学和热力学性质进行了研究。交换关联势采用局域密度近似，并考虑自旋轨道耦合。计算出的晶格常数与实验和理论结果相一致。还计算弹性常数并用于确定机械性能，如杨氏模量（Y）、剪切模量（G）、泊松比（n）和维氏硬度。通过热力学研究，预测了该体系的热容和熵。虽然预测的体积模量Re是可比的金刚石，维氏硬度被发现是五倍小于金刚石。因此，Re是具有高体积模量但低维氏硬度的典型固体。
英文摘要：
In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation potential together with spin-orbit coupling. The computed lattice constant was found to be in agreement with the available experimental and theoretical results. The elastic constants were also calculated and used to determine mechanical properties like Young's modulus (Y), the shear modulus (G), Poisson's ratio (n) and Vicker's hardness. From thermodynamic investigations, the heat capacity and entropy were also predicted. Although the predicted bulk modulus of Re is comparable to that of a diamond, the Vicker's hardness was found to be five times less than that of a diamond. Hence, Re is a typical solid with high bulk modulus but low Vicker's hardness.
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