Free energy of the concerted-exchange mechanism for self-diffusion in silicon | Zendy

Alex Antonelli | Zendy; Sohrab IsmailBeigi | Zendy; Efthimios Kaxiras | Zendy; K. C. Pandey | Zendy

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Free energy of the concerted-exchange mechanism for self-diffusion in silicon

Author(s) -

Alex Antonelli,

Sohrab IsmailBeigi,

Efthimios Kaxiras,

K. C. Pandey

Publication year - 1996

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.53.1310

Subject(s) - anharmonicity , self diffusion , silicon , diffusion , relaxation (psychology) , monte carlo method , materials science , chemical physics , thermodynamics , condensed matter physics , physics , psychology , social psychology , statistics , self service , mathematics , marketing , business , metallurgy

The free energy of the concerted exchange mechanism for self-diffusion in silicon is estimated using the thermodynamic integration method and Monte Carlo (MC) simulations with an interatomic potential fitted to reproduce local-density-approximation calculations. Anharmonicity and relaxation are fully taken into account in the calculations, since the phase space is extensively explored by the MC simulations. The results indicate that the concerted exchange mechanism can have a significant contribution to the self-diffusion constant in silicon

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