| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First Principles Study on the Stability and Mechanical Properties of MB (M=V, Nb and Ta) Compounds |
| QI Chen-Jin1, FENG Jing2, ZHOU Rong-Feng1, JIANG Ye-Hua1**, ZHOU Rong1 |
1Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093
2School of Engineering and Applied Science, Harvard University, Cambridge, MA 02138, USA
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| Cite this article: |
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QI Chen-Jin, FENG Jing, ZHOU Rong-Feng et al 2013 Chin. Phys. Lett. 30 117101 |
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Abstract The first principles calculations based on density functional theory are performed to investigate the stability, chemical bonding, elastic constants, hardness and Debye temperature of MB (M=V, Nb and Ta) compounds. The structures of these borides are optimized, and the lattice parameters are in good agreement with the experimental data. The calculated cohesive energy and formation enthalpy indicate that they are of a thermodynamically stable structure. The mechanical properties, including elastic constants Cij, bulk modulus, Young's modulus, shear modulus and Poisson's ratio, are calculated. The bulk moduli of them ranging from 263.0 to 278.4 GPa are larger than many common Laves phases and TaB with 278.4 GPa being the largest bulk modulus value among them. The population analysis is used to analyze the chemical bonds in these compounds. The hardness of the compounds is also evaluated, and the result reveals that TaB is the hardest compound among them. The Debye temperature of MB is calculated. The results show that the values of MB compounds range from 419.3 to 794.3 K.
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Received: 22 July 2013
Published: 30 November 2013
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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71.20.Be
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(Transition metals and alloys)
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62.20.D-
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(Elasticity)
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