ab initio ab-initio alloys anisotropy bond bond order calphad copper creep crystal crystal plasticity damage defects deformation density density functional theory dft diffusion dislocation dislocation dynamics embrittlement energy fatigue field finite element fracture grain boundary grain growth growth hydrogen indentation iron metallic metals microstructure mobility model modeling modelling molecular molecular dynamics nanoindentation nickel phase phase diagram phase transformation phase transitions phase-field phase-field simulation plastic deformation plasticity segregation shape memory simulation single solidification steel strain stress superalloys surface system tcp tcp phases temperature theory thermodynamic transformation transition