Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Thermodynamics of the strain-induced dissolution of cementite in pearlitic structure steel: An ab-initio study. 1st Austrian-German workshop on Computational Materials Design, Kramsach, Austria (2012)
Nematollahi, A.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Thermodynamic and kinetic effects of elastic strain on the decomposition of cementite in wire-draw pearlitic steel. International scientific seminar: Ab-initio description of iron and steel thermodynamics and kinetics, Ringberg Castle, Tegernsee, Germany (2012)
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.
The wide tunability of the fundamental electronic bandgap by size control is a key attribute of semiconductor nanocrystals, enabling applications spanning from biomedical imaging to optoelectronic devices. At finite temperature, exciton-phonon interactions are shown to exhibit a strong impact on this fundamental property.