On assessing the accuracy of defect free energy computations

Matthew Dobson, Manh Hong Duong, Christoph Ortner

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We develop a rigorous error analysis for coarse-graining of defect-formation
free energy. For a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defect-formation free energy and obtain explicitly the rate of convergence. We then construct a sequence of coarse-grained energies with the samerate but significantly reduced computational cost. We illustrate our analytical results through explicit computations for the case of harmonic potentials and through numerical simulations.
Original languageEnglish
JournalMathematical Modelling and Numerical Analysis
DOIs
Publication statusPublished - 5 Oct 2017

Keywords

  • Defect formation free energy
  • Finite temperature
  • Material defects
  • Cauchy-Born rule

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