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Self‐Interstitial Configuration in B.C.C. Metals. An Analysis Based on Many‐Body Potentials for Fe and Mo
Author(s) -
Simonelli G.,
Pasianot R.,
Savino E.J.
Publication year - 2000
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/(sici)1521-3951(200002)217:2<747::aid-pssb747>3.0.co;2-5
Subject(s) - dumbbell , saddle point , embedded atom model , materials science , atom (system on chip) , range (aeronautics) , crystallographic defect , stability (learning theory) , distortion (music) , interatomic potential , saddle , potential energy , interstitial defect , molecular dynamics , atomic physics , molecular physics , crystallography , condensed matter physics , computational chemistry , physics , chemistry , structural engineering , computer science , geometry , mathematics , composite material , optoelectronics , cmos , amplifier , doping , engineering , embedded system , machine learning , medicine , physical therapy
A computer simulation study of the static distortion and stability of self‐interstitials in Fe and Mo is presented. Many‐body potentials of the type Embedded Atom and Embedded Defect, both developed by us, are employed. We confirm a result found earlier, that relatively short‐range potentials predict the (measured) 〈110〉 dumbbell configuration to be of minimum energy, while longer range ones favour 〈111〉 extended structures. This finding is rationalized by considering the resulting different energy distributions within the defect cores. Also, for most potentials studied more than one mechanically stable interstitial is found. Based on the analysis of the saddle point configurations obtained with either interatomic potential, interstitial migration via both short and long jumps are expected in Fe, whereas only short jumps would be relevant in Mo.