Prediction of Mechanical Properties of Materials from First-Principles

Abstract

Current ability and expecting future development of first-principles predictive modeling for studying mechanical properties of materials is comprehensively discussed by means of introducing recent publications and reports. Particulary, I pick up topics for the elastic properties (e.g., elastic constants, elastic strain engineering, ideal strength), the plastic properties, (e.g., dislocation core properties, stacking faults, twinning), and the interfacial properties, (e.g., strength of grain boundaies, strength of interfaces composed of dissimilar matereials), which are necessary to understand materials behavior under external loadings.