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A Model B.C.C. Iron Including Angular Interactions. The Self‐Interstitial
Author(s) -
Simonelli G.,
Pasianot R.,
Savino E. J.
Publication year - 1995
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.2221910203
Subject(s) - atom (system on chip) , lattice (music) , embedded atom model , interatomic potential , molecular physics , atomic physics , materials science , physics , molecular dynamics , chemistry , computational chemistry , computer science , acoustics , embedded system
Self‐interstitial configurations in Fe are simulated using an embedded‐atom‐method (EAM) interatomic potential and an embedded‐defect (ED) one recently developed by the authors. The latter potential includes angular‐dependent many‐body local terms. Formation energy and lattice distortion for the 〈110〉 and 〈111〉 oriented dumbbells are calculated. The relative contributions of the pair and many‐body interaction terms to these properties are discussed. Comparisons with other many‐body potentials from the literature are made.