Skip to main content
Finite-temperature defect properties from free-energy minimization
Physical Review Letters (1989)
  • Richard Alan Lesar
  • R. Najafabadi
  • D. J. Srolovitz
We present two simple, but accurate, techniques for calculating the finite-temperature atomic structure and free energy of any solid defect (point or extended). The finite-temperature equilibrium atomic structure and thermodynamic properties of defects in solids are obtained self-consistently by minimizing the rree energy of the solid with respect to the coordinates of the atoms. Application of the two methods to a perfect crystal and one with a vacancy show that both methods yield excellent agreement with Monte Carlo calculations for temperatures up to at least 75% of the melting point.
Publication Date
August 7, 1989
Citation Information
Richard Alan Lesar, R. Najafabadi and D. J. Srolovitz. "Finite-temperature defect properties from free-energy minimization" Physical Review Letters Vol. 63 Iss. 6 (1989)
Available at: