Direction- and temperature-dependent properties of disordered crystals from first principles Ghent University
Most practical materials for structural applications consist of multiple components, forming alloys.
Even the simplest steel contains both iron and carbon, for example, as well as many impurities, whether they are included on purpose or not. These dopants are in most cases distributed over the crystal lattice in a disordered fashion and modify the characteristics of the host material.
Atomic-scale simulations based on quantum ...