Silicon self-diffusion constants by tight-binding molecular dynamics
- 29 November 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 64 (23) , 233203
- https://doi.org/10.1103/PhysRevB.64.233203
Abstract
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics scheme to compute formation free energies of native point defects in bulk silicon. By combining previous simulated diffusivity data with present free-energy estimates, we present a thorough quantum-mechanical picture of self-diffusion in silicon that is both consistent with the state-of-the-art experimental data and able to predict separately the vacancy and self-interstitial contributions.Keywords
This publication has 11 references indexed in Scilit:
- Silicon Self-Diffusion in Isotope HeterostructuresPhysical Review Letters, 1998
- Intrinsic point defects in crystalline silicon: Tight-binding molecular dynamics studiesof self-diffusion, interstitial-vacancy recombination, and formation volumesPhysical Review B, 1997
- Atomistic simulation of point defects in silicon at high temperatureApplied Physics Letters, 1996
- Properties of intrinsic point defects in silicon determined by zinc diffusion experiments under nonequilibrium conditionsPhysical Review B, 1995
- First-principles calculations of self-diffusion constants in siliconPhysical Review Letters, 1993
- Nosé–Hoover chains: The canonical ensemble via continuous dynamicsThe Journal of Chemical Physics, 1992
- Entropy calculation beyond the harmonic approximation: Application to diffusion by concerted exchange in SiPhysical Review Letters, 1991
- Diffusion without Vacancies or Interstitials: A New Concerted Exchange MechanismPhysical Review Letters, 1986
- Correlation factors for diffusion in solids. Part 2.—Indirect interstitial mechanismTransactions of the Faraday Society, 1958
- Correlation factors for diffusion in solidsTransactions of the Faraday Society, 1956