Structural phase stability, elastic parameters and thermal properties of YN from first-principles calculation
Language
en
Article de revue
This item was published in
Chinese Journal of Physics. 2018-10, vol. 56, n° 5, p. 1816-1825
Physical Society of the Republic of China
English Abstract
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 ...Read more >
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.Read less <
English Keywords
Structural stability
Elastic parameters
Phase transition
Lattice vibration YN: High pressure
Thermal properties
Origin
Hal imported