| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Elastic and Dynamical Properties of YB4: First-Principles Study |
| FU Yuan-Yuan, LI Yin-Wei, HUANG Hong-Mei** |
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116
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| Cite this article: |
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FU Yuan-Yuan, LI Yin-Wei, HUANG Hong-Mei 2014 Chin. Phys. Lett. 31 116201 |
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Abstract We present the elastic and dynamical properties of YB4 from first-principles calculations. It is found that the optimized lattice constants and bulk modulus (182 GPa) agree well with the experimental data. The structural stability of tetragonal YB4 is confirmed by the calculated elastic constants and phonon spectra. YB4 holds a Debye temperature of 874 K and has small elastic anisotropy. The estimated hardness of YB4 is about 17 GPa, indicating that YB4 is a hard solid while not a superhard one.
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Published: 28 November 2014
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| PACS: |
62.20.-x
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(Mechanical properties of solids)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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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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