Regensburg 2019 – wissenschaftliches Programm
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SYCO: Symposium Mechanically Controlled Electrical Conductivity of Oxides
SYCO 1: Mechanically controlled electrical conductivity of oxides
SYCO 1.3: Hauptvortrag
Montag, 1. April 2019, 10:30–11:00, H1
Elastic dipoles of point defects in materials — •Celine Varvenne1, Thomas Jourdan2, and Emmanuel Clouet2 — 1CINaM - Aix Marseille Univ./CNRS, Marseille, France — 2SRMP - CEA Saclay, Gif-sur-Yvette, France
Point defects in crystalline solids, such as vacancies, self-interstitials, solute atoms or small clusters, play a central role in controlling materials properties and their kinetic evolutions. The knowledge of the elastic dipole of a point defect, a second rank tensor fully characterizing the point-defect, allows one to directly obtain the long-range elastic field induced by the point-defect and its interaction with other elastic fields. Here, we will detail how to properly parameterize such an elastic model - either from experiments or from atomistic simulations [1] - which is an important first step for subsequent quantitative modeling. We will address both neutral defects in metals and alloys, and charged defects in semiconductors or insulators. Several applications will then be presented, focusing on finite-size corrections schemes in ab initio calculations, elastodiffusion effects and bias calculations [2,3].
[1] E. Clouet et al., Acta Mater. 56 (2008); Nazarov et al. Phys. Rev. B 94 (2016); C. Varvenne & E. Clouet, Phy. Rev. B 96 (2017)
[2] C. Varvenne, F. Bruneval, M.-C. Marinica, E. Clouet, PRB 86 (2013); F. Bruneval, C. Varvenne, E. Clouet, J.-P. Crocombette, Phys. Rev. B 91 (2015)
[3] A. Vattré et al., Nat. Comms. 7 (2016); E. Clouet, C. Varvenne & T. Jourdan, Comp. Mat. Sci. 147 (2018)