<i>Ab Initio</i> Local-Energy and Local-Stress Calculations for Materials Science and Engineering

Revealing atomic-scale distributions of energy and stress in defective or complex systems, based on the behavior electrons, should contribute much to materials science engineering, while only few practical ab initio methods were developed for this purpose. Thus, we computational techniques local-energy local-stress calculations within plane-wave PAW (projector augmented wave)-GGA (generalized gradient approximation) framework. This is natural extension energy-density stress-density schemes, inherent gauge dependency removed by integrating these densities each local region where contained gauge-dependent terms are integrated be zero. In overview, explain our scheme with some details discuss concepts physical meanings via comparison related schemes using similar densities, LCAO (linear combination atomic orbitals) methods, Green’s function formulation implemented multiple scattering TB (tight-binding) EAM (embedded-atom method) potentials. We present recent applications metallic surfaces, grain boundaries (GBs) without solute segregation, tensile tests GBs, elastic constants microstructures alloys, machine-learning GB-energy prediction, analyses provide novel aspects phenomena, deep insights into mechanism, effective data modelling. unsettled issues future applications, especially large-scale systems.