First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure
نویسندگان
چکیده
The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi2B2C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi2B2C and LuNi2B2C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi2B2C and LuNi2B2C 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 YNi2B2C in the pressure range of 0–100 GPa and LuNi2B2C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi2B2C (R=Y, Lu) increase with increasing pressure, and LuNi2B2C is more ductile and lower Debye temperature than YNi2B2C under different pressures.
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