基于第一性原理计算的铼硼化物的相稳定性和力学性能。

Phase stability and mechanical properties of rhenium borides by first-principles calculations.

机构信息

State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.

出版信息

J Comput Chem. 2010 Jul 15;31(9):1904-10. doi: 10.1002/jcc.21477.

DOI:10.1002/jcc.21477

PMID:20073061

Abstract

The phase stability and elastic properties of Re-B system were systematically investigated by use of the density functional theory. The formation enthalpies are negative for Re(3)B, Re(7)B(3), Re(2)B, ReB, Re(2)B(3), and ReB(2), indicating that they are thermodynamically stable. Re(7)B(3), Re(2)B, ReB, Re(2)B(3), and ReB(2) are mechanically stable. Combining the study of enthalpy and pressure relationship with the convex hull, it was found that the ground state phases are Re(3)B, Re(7)B(3), and ReB(2) at zero pressure, in agreement with the experimental observations. At the pressure of 90 GPa, Re(3)B, and ReB(2) are the most stable phases.

摘要

采用密度泛函理论系统研究了 Re-B 体系的相稳定性和弹性性质。Re(3)B、Re(7)B(3)、Re(2)B、ReB、Re(2)B(3)和 ReB(2)的形成焓为负值，表明它们在热力学上是稳定的。Re(7)B(3)、Re(2)B、ReB、Re(2)B(3)和 ReB(2)在力学上是稳定的。结合焓与压力关系以及凸包的研究，发现零压下的基态相为 Re(3)B、Re(7)B(3)和 ReB(2)，与实验观察结果一致。在 90 GPa 的压力下，Re(3)B 和 ReB(2)是最稳定的相。