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Monte Carlo Calculation of Correlation Factors and Concentration Profiles for Interstitial–Substitutional Diffusion Mechanism with Impurity–Vacancy Interaction in the fcc Lattice
Author(s) -
Hasnaoui A.,
Menai A.
Publication year - 2002
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 - 10.1002/1521-3951(200209)233:1<158::aid-pssb158>3.0.co;2-b
Subject(s) - vacancy defect , monte carlo method , impurity , lattice diffusion coefficient , lattice (music) , diffusion , condensed matter physics , anomalous diffusion , chemistry , materials science , molecular physics , physics , thermodynamics , effective diffusion coefficient , quantum mechanics , medicine , statistics , mathematics , acoustics , magnetic resonance imaging , radiology , knowledge management , innovation diffusion , computer science
Many diffusion systems present an anomalous fast diffusion (e.g. noble metals in lead; Zn, Pt, and Au in Si; Be in GaAs), which can be interpreted by means of the interstitial–substitutional exchange. In this work, the dissociative variant of this model, where the exchange between interstitial and substitutional configurations takes place with the interplay of vacancies, is simulated using the Monte Carlo method, that allows to avoid drastic simplifications used to solve analytically the set of reaction–diffusion equations describing this model. The interstitial–vacancy pair (I–V), where the binding energy is considered up to the second nearest neighbours, is considered. The results show, that the penetration profiles change their shape from two‐ to three‐stages profiles depending on the magnitude of the binding energy of the pair (I–V). The variation of the impurity (or solute) correlation factor f versus the annihilation frequency of the pair (I–V) is found to be similar to that obtained analytically. The time evolution of the penetration profiles is also investigated.