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Prediction of the site ordering behaviours of elements in C15 NbCr2-based intermetallics by combining thermodynamic model with ab-initio calculation

Materials ScienceAb-initio CalculationC15 Nbcr2-based IntermetallicsEngineeringThermodynamic ModelMaterial SimulationApplied PhysicsCondensed Matter PhysicsNumerical SimulationMaterial ModelingMetallurgical InteractionComputational ChemistryQuantum ChemistryInterface PropertyAb-initio Method