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Atomistic Simulations of Point Defect Properties in Silicon

Published online by Cambridge University Press:  26 February 2011

Dimitrios Maroudas  and
Robert A. Brown
Dimitrios Maroudas
Affiliation:
Massachusetts Institute of Technology, Department of Chemical Engineering, Cambridge, MA 02139
Robert A. Brown
Affiliation:
Massachusetts Institute of Technology, Department of Chemical Engineering, Cambridge, MA 02139
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Abstract

A systematic analysis based on atomistic simulations is presented for the calculation of energies and equilibrium concentrations of intrinsic point defects in silicon. Calculation of Gibbs free energies is based on the quasi-harmonic approximation for the reference state and the cumulant analysis of the enthalpy distribution function from Monte Carlo simulations in the reference state. Results are presented for the temperature dependence of enthalpies, volumes, and free energies of formation and thermal equilibrium concentrations of vacancies and self-interstitials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 115
Copyright
Copyright © Materials Research Society 1992

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