GUEDDIM, Ahmed; BOUARISSA, Nadir; GACEM, Lakhdar; VILLESUZANNE, Antoine

doi:10.1016/j.cjph.2018.08.014

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GUEDDIM, Ahmed
Materials Science and Informatics Laboratory

BOUARISSA, Nadir
University of M'sila / Université Mohamed Boudiaf - M'sila [Uni M'sila]

GACEM, Lakhdar
Materials Science and Informatics Laboratory

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Chinese Journal of Physics. 2018-10, vol. 56, n° 5, p. 1816-1825

Physical Society of the Republic of China

Résumé en anglais

The structural phase stability, elastic parameters and thermodynamic properties of YN at normal and under high pressure are reported. The calculations are mainly performed using the full-potential linearized augmented plane wave method within the density functional theory. Both local density approximation (LDA) and generalized gradient approximation (GGA) are used to model the correlation-exchange potential. The calculated equilibrium lattice parameter and the bulk modulus show good accordance with the experimental and previous theoretical reports. The phase transition from the NaCl (B1) structure to the CsCl (B2) structure is found to occur at 131 GPa within GGA and 115 GPa within LDA. The linear pressure coefficients of the different elastic moduli being addressed here are also determined along with the mechanical and dynamical stability criteria which are shown to be satisfied for YN with B1 phase under normal conditions. Besides, the heat capacity and other thermodynamic parameters are examined and discussed versus temperature.< Réduire

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Structural stability

Elastic parameters

Phase transition

Lattice vibration YN: High pressure

Thermal properties

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Structural phase stability, elastic parameters and thermal properties of YN from first-principles calculation

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