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Investigation of electronic structure of the H.C.P. Ni 75 Nb 25 MX phase
Author(s) -
Pan J. S.,
Huang X. Y.,
Fan Y. D.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221970215
Subject(s) - metastability , lattice constant , electronic structure , lattice (music) , total energy , phase (matter) , lattice energy , crystal structure , materials science , condensed matter physics , atomic physics , thermodynamics , crystallography , chemistry , physics , quantum mechanics , psychology , diffraction , acoustics , displacement (psychology) , psychotherapist
Abstract The total energy and electronic structure of the Ni 75 Nb 25 MX phase with a h.c.p. structure have been calculated by means of discrete variational Xα (DV‐Xα) method. The total energy of this metastable crystalline phase was calculated as a function of lattice constant α. The predicted lattice constants agree well with the experimental result. The calculation gives an interpretation of the nature of bonds of this MX phase.