Journal
CERAMICS INTERNATIONAL
Volume 41, Issue 5, Pages 6831-6843Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.ceramint.2015.01.132
Keywords
Thermal conductivity; Elastic anisotropy; First-principles calculations; Monoborides; Stability
Categories
Ask authors/readers for more resources
To better clarify and understand the applications of the transition-metal monoborides, first principles calculations were performed to investigate the structural properties, phase stability, elastic properties, and thermal conductivity of NaCl-type, FeB-type and CrB-type MB (M=Ti, Zr and Hf) monoborides. The results of equilibrium structures, cohesive energies and formation enthalpies are in good agreement with available experimental and other theoretical data. Based on the elastic constants, the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus and Poisson's ratio, are obtained by Voigt-Reuss-Hill approximation. All these monoborides are mechanically stable. The elastic anisotropies of monoborides are investigated via the various anisotropic indexes and the 3D surface constructions, and the order of elastic anisotropy is NaCl-type > CrB-type > FeB-type. By using the Cahill's model, the minimum thermal conductivities of these monoborides were also investigated, and the results indicate that the minimum thermal conductivities show a dependence on direction. (C) 2015 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available