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.

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Cited by in corpus (22)

• Electrostatics-based finite-size correction for first-principles point defect calculations
• Elastic modeling of point-defects and their interaction
• Vacancy clustering in zirconium: an atomic scale study
• KineCluE: a Kinetic Cluster Expansion code to compute transport coefficients beyond the dilute limit
• Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten
• Hydrogen and vacancy clustering in zirconium
• Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
• Diffusivity and derivatives for interstitial solutes: Activation energy, volume, and elastodiffusion tensors
• Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability
• First-principles calculation of defect free energies: General aspects illustrated in the case of bcc-Fe
• From solid solution to cluster formation of Fe and Cr in $\alpha$-Zr
• Importance of elastic finite-size effects: neutral defects in ionic compounds
• Light element diffusion in Mg using first principles calculations: Anisotropy and elastodiffusion
• Atomistic-Object Kinetic Monte Carlo simulations of irradiation damage in tungsten
• Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle
• Transferability of Zr-Zr interatomic potentials
• Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys
• Volume of a dislocation network
• Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2
• A non-singular continuum theory of point defects using gradient elasticity of bi-Helmholtz type
• Simulation of macroscopic systems with non-vanishing elastic dipole components
• A first principles analysis of the Colossal Ion Conductivity cubic Zirconia structural hypothesis and disorder, mechanics, and space charge mechanistic hypotheses