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Type: Artigo de periódico
Title: Theoretical study of the thermodynamic and kinetic properties of self-interstitials in aluminum and nickel
Author: de Debiaggi, SR
de Koning, M
Monti, AM
Abstract: The formation thermodynamics and migration properties of self-interstitials in aluminum and nickel are investigated as a function of temperature using atomistic simulation techniques and embedded-atom-type interatomic potentials. Molecular dynamics and nonequilibrium free-energy techniques are employed to investigate anharmonic effects on the H-O < 100 > dumbbell formation properties. The equilibrium concentration of this defect is compared to those of vacancies and divacancies. The results are then analyzed in the framework of the interstitialcy model, according to which very high vibrational formation entropies should be expected for self-interstitials at high temperatures. The kinetics of self-interstitial migration is also investigated using different atomistic techniques, revealing the simultaneous activity of more than one distinct interstitial configuration as the temperature increases.
Country: EUA
Editor: American Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.73.104103
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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