First Principles Calculations of Phase Stabilities of YNi2 and YMgNi4
First-principles calculations were performed to study the relative stabilities of YNi2 and YMgNi4.The calculated results show that YMgNi4 has the higher stability than YNi2, duing to stress relaxation and ionic contribution. The preferential stability of YMgNi4 has been confirmed by calculating elastic constants and melting points.The calculated results show that YMgNi4 has the larger bulk modulus and melting point than YNi2.
Zhengyi Jiang, Jingtao Han and Xianghua Liu
J. G. Niu et al., "First Principles Calculations of Phase Stabilities of YNi2 and YMgNi4", Advanced Materials Research, Vols. 152-153, pp. 1632-1635, 2011