Xy. Huang et al., CALCULATION OF THE HCP NI75MO25 METASTABLE CRYSTALLINE PHASE BY DISCRETE VARIATIONAL X-ALPHA METHOD, JPN J A P 1, 36(3A), 1997, pp. 1191-1193
The self-consistent discrete variational method with the local X alpha
exchange approximation has been used to obtain the electronic structu
re of 19-atom cluster which represents the hcp Ni75Mo25 metastable pha
se induced by ion mixing in Ni-Mo multilayers. Tile total energy of th
is phase is calculated as a function of lattice constant with a fixed
c/a = 1.62 which is obtained experimentally. The predicted lattice con
stants, i.e., a = 4.93 a.u. and c = 7.99 a.u., are in good agreement w
ith the experimental results, i.e., a = 4.99 a.u. and c = 8.08 a.u. Be
sides, the bonding charge density and the density of states (DOS) are
used to clarify the characteristics of the bonding of this metastable
crystalline phase.