Anisotropic elastic properties of MB (M = Cr, Mo, W) monoborides: a first-principles investigation

作者：Li, Run-Yue; Duan, Yong-Hua^*

来源：Philosophical Magazine, 2016, 96(10): 972-990.

DOI：10.1080/14786435.2016.1149247

• monoborides
• phase stability
• thermal conductivities
• elastic anisotropy
• First principles calculations

First principles calculations were performed to systematically investigate structure properties, phase stability and mechanical properties of MB (M=Cr, Mo, W) monoborides in orthorhombic and tetragonal structures. The results of equilibrium structures are in good agreement with other available theoretical and experimental data. The elastic properties, including bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio nu were calculated by the Voigt-Reuss-Hill approximation. All considered monoborides are mechanically stable. The results of elastic anisotropies show that elastic anisotropy of orthorhombic structure is larger than that of tetragonal structure. Moreover, the minimum thermal conductivities were also estimated using the Cahill's model, and the results indicate that the minimum thermal conductivities show a dependence on directions.

• 出版日期2016-4-2
• 单位昆明理工大学