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Crystals 2017, 7(6), 173; doi:10.3390/cryst7060173

First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure

1
Department of Physics, Chongqing Three Gorges University, Chongqing 404100, China
2
Institute for Structure and Function, Chongqing University, Chongqing 401331, China
3
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
*
Author to whom correspondence should be addressed.
Academic Editor: Helmut Cölfen
Received: 20 April 2017 / Revised: 16 May 2017 / Accepted: 28 May 2017 / Published: 13 June 2017
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Abstract

The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi 2 B 2 C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi 2 B 2 C and LuNi 2 B 2 C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi 2 B 2 C and LuNi 2 B 2 C with tetragonal structure are not mechanically stable above 93 GPa and 50 GPa, respectively. Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, elastic anisotropy and Debye temperature of YNi 2 B 2 C in the pressure range of 0–100 GPa and LuNi 2 B 2 C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi 2 B 2 C (R=Y, Lu) increase with increasing pressure, and LuNi 2 B 2 C is more ductile and lower Debye temperature than YNi 2 B 2 C under different pressures. View Full-Text
Keywords: YNi2B2C; LuNi2B2C; mechanical properties; pressure; first-principles YNi2B2C; LuNi2B2C; mechanical properties; pressure; first-principles
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Liu, L.; Wu, X.; Wang, R.; Hu, Z.; Jiang, Y.; Liu, D. First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure. Crystals 2017, 7, 173.

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