Skip to Main content Skip to Navigation
Journal articles

Point defect modeling in materials: coupling ab initio and elasticity approaches

Abstract : Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the system under study. This is an important restriction for ab initio methods which are limited to a few hundred atoms. We propose an original approach coupling ab initio calculations and linear elasticity theory to obtain the properties of an isolated point defect for reduced supercell sizes. The reliability and benefit of our approach are demonstrated for three problematic cases: the self-interstitial in zirconium, clusters of self-interstitials in iron, and the neutral vacancy in silicon.
Complete list of metadata

Cited literature [40 references]  Display  Hide  Download
Contributor : Emmanuel Clouet Connect in order to contact the contributor
Submitted on : Monday, October 21, 2013 - 10:23:37 PM
Last modification on : Monday, June 14, 2021 - 10:03:14 AM
Long-term archiving on: : Friday, April 7, 2017 - 2:31:47 PM


Files produced by the author(s)




Céline Varvenne, Fabien Bruneval, Mihai-Cosmin Marinica, Emmanuel Clouet. Point defect modeling in materials: coupling ab initio and elasticity approaches. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2013, 88, pp.134102. ⟨10.1103/PhysRevB.88.134102⟩. ⟨hal-00875386⟩



Record views


Files downloads