Generic ab-initio
The aim is to develop theoretical and computational methods of finite-temperature modelling of crystalline solids, starting from first principles and taking into account the free energy contributions due to vibrational, configurational, electronic, and magnetic degrees of freedom.
Until recently, ab initio calculations were restricted to systems of up to 100 atoms at zero temperature. Modern ab inito methods, empowered by fast supercomputers and extended by mul-tiscale modeling, can treat systems of high complexity, approaching that of industrial materials, and at finite temperatures.
These methods can provide us with indispensable information about the atomic and electronic structure of point-like and extended defects in ordered and disordered alloy phases, as well as about the energies and mechanisms of various atomic-level processes occurring at critical places (such as the grain or interphase boundaries) in materials during their manufacturing, service, and disposal. Thus, ab initio modeling has reached a mature level. However, there are still challenges to be overcome when modelling e.g. the effect of magnetism.