Predicting grain boundary energies of complex alloys from ab initio calculations
Changle Li, Song Lu, Levente Vitos
Abstract
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input parameter is the surface energy of the alloy, which can easily be accessed by modern ab initio calculations based on density functional theory. The method is demonstrated in the case of paramagnetic Fe-Cr-Ni alloys for which experimental grain boundary data is available.
Topics & Concepts
Grain boundaryMaterials scienceAb initioAb initio quantum chemistry methodsAlloyDensity functional theoryThermodynamicsCondensed matter physicsMetallurgyComputational chemistryMicrostructurePhysicsChemistryMoleculeQuantum mechanicsMicrostructure and Mechanical Properties of SteelsMetal and Thin Film MechanicsMicrostructure and mechanical properties