| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide |
| ZHU Zun-Lue1, FU Hong-Zhi2, SUN Jin-Feng1,2, LIU Yu-Fang1, SHI De-Heng1, XU Guo-Liang1 |
| 1College of Physics and Information Engineering, Henan Normal University, Xinxiang 4530072College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022 |
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| Cite this article: |
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ZHU Zun-Lue, FU Hong-Zhi, SUN Jin-Feng et al 2009 Chin. Phys. Lett. 26 086203 |
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Abstract The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.
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| Keywords:
62.20.Dc
81.05.Bx
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Received: 04 May 2009
Published: 30 July 2009
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