First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure
Department of Physics, Chongqing Three Gorges University, Chongqing 404100, China
Institute for Structure and Function, Chongqing University, Chongqing 401331, China
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
The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi
C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi
C and LuNi
C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi
C and LuNi
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
C in the pressure range of 0–100 GPa and LuNi
C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi
C (R=Y, Lu) increase with increasing pressure, and LuNi
C is more ductile and lower Debye temperature than YNi
C under different pressures.
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MDPI and ACS Style
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.
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(6):173.
Liu, Lili; Wu, Xiaozhi; Wang, Rui; Hu, Zhengquan; Jiang, Youchang; Liu, Dingxing. 2017. "First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure." Crystals 7, no. 6: 173.
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