Nosé-Hoover molecular-dynamics study of self-pipe-diffusion in gold using many-atom interactions
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© 1994 American Physical Society (APS). This is the accepted version of the following article: von Boehm, Juhani & Nieminen, Risto M. 1994. Nosé-Hoover molecular-dynamics study of self-pipe-diffusion in gold using many-atom interactions. Physical Review B. Volume 50, Issue 9. 6450-6452. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.50.6450, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.50.6450.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1994
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en
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6450-6452
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Physical Review B, Volume 50, Issue 9
Abstract
Self-diffusion along the [112] Shockley parital dislocation pair (self-pipe-diffusion) in Au is studied with Nosé-Hoover molecular dynamics (MD) using the many-atom Ackland-Tichy-Vitek-Finnis model. We find the following formation energy difference between interstitials (i) and vacancies (v) at partial dislocations: ΔEf=Ef(i)-Ef(v)=1.3 eV. Thermal disorder in the stacking fault region makes it difficult (or even impossible) to follow the migration of single vacancies or interstitials sufficiently long times in the temperature range 0.78Tm. . . Tm (Tm=1475 K is the melting temperature). The diffusion induced by one vacancy and one interstitial calculated at the temperature range 1150–1400 K gives the following migration energies: Em(v)=0.75 eV and Em(i)≊0.0 eV. Since the activation energy for interstitials is about 0.5 eV larger than that for vacancies, self-pipe-diffusion is more vacancy type than interstitial type. The components of the induced diffusion constants indicate the spread of diffusion into the whole stacking fault region.Description
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molecular dynamics, diffusion
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von Boehm, Juhani & Nieminen, Risto M. 1994. Nosé-Hoover molecular-dynamics study of self-pipe-diffusion in gold using many-atom interactions. Physical Review B. Volume 50, Issue 9. 6450-6452. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.50.6450.