4.5 Article

Elastic modeling of point-defects and their interaction

期刊

COMPUTATIONAL MATERIALS SCIENCE
卷 147, 期 -, 页码 49-63

出版社

ELSEVIER
DOI: 10.1016/j.commatsci.2018.01.053

关键词

Point-defects; Elasticity; Elastic dipole; Polarizability

资金

  1. GENCI-TGCC [2017-096847]
  2. European Atomic Energy Community's (Euratom) Seventh Framework Program FP7 [604862]
  3. EERA (European Energy Research Alliance)

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Different descriptions used to model a point-defect in an elastic continuum are reviewed. The emphasis is put on the elastic dipole approximation, which is shown to be equivalent to the infinitesimal Eshelby inclusion and to the infinitesimal dislocation loop. Knowing this elastic dipole, a second rank tensor fully characterizing the point-defect, one can directly obtain the long-range elastic field induced by the point-defect and its interaction with other elastic fields. The polarizability of the point-defect, resulting from the elastic dipole dependence with the applied strain, is also introduced. Parameterization of such an elastic model, either from experiments or from atomic simulations, is discussed. Different examples, like elastodiffusion and bias calculations, are finally considered to illustrate the usefulness of such an elastic model to describe the evolution of a point-defect in a external elastic field. (C) 2018 Elsevier B.V. All rights reserved.

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