| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Pressure-Induced Phase Transition of Ruthenium Diboride |
| REN Feng-Zhu, WANG Yuan-Xu, ZHANG Guang-Biao |
| Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 |
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| Cite this article: |
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REN Feng-Zhu, WANG Yuan-Xu, ZHANG Guang-Biao 2009 Chin. Phys. Lett. 26 016102 |
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Abstract Based on the first-principles calculations, we firstly predict that RuB2 undergoes a phase transition from the orthorhombic phase to the hexagonal phase with a volume collapse of 1% when the applied pressure is 15.7GPa. The values of calculated elastic moduli indicate that RuB2 and RuN2 are low compressibility materials. Based on the calculated electronic density of states and valence charge density distribution, the bonding nature of RuB2 is examined to obtain a deeper insight into the physical origin of the mechanical properties. The metallicity and high elastic moduli of RuB2 and RuN2 suggest that they are potential hard conductors.
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| Keywords:
61.50.Ks
71.15.Mb
71.20.-b
62.20.Dc
64.60.-i
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Received: 10 September 2008
Published: 24 December 2008
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| PACS: |
61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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62.20.Dc
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64.60.-i
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(General studies of phase transitions)
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