Premium
Calculation of Binding Energies of Small Vacancy Clusters in B.C.C. Transition Metals
Author(s) -
Masuda K.
Publication year - 1982
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.2221120230
Subject(s) - vacancy defect , binding energy , bin , lattice (music) , tight binding , atomic physics , relaxation (psychology) , electronic structure , condensed matter physics , chemistry , crystallography , physics , psychology , social psychology , acoustics , algorithm , computer science
The binding energies E bin of vacancy‐type lattice defects in b.c.c. transition metals are calculated using a tight‐binding type electronic theory and compared with available experimental results. The present calculation takes into account the Born‐Mayer repulsive energies and uses a total energy minimization procedure. It is shown that atomic relaxation around the lattice defects (small vacancy clusters) plays a dominant role in determining the binding energies E bin : in general, E bin depends strongly on the configuration of vacancies. Detailed information on the local d‐electron density of states (near the defects) is also given.