Kim, O.; Friák, M.; Neugebauer, J.: Ab-initio study of formation energies in steel and their relations to the solubility limits of carbon in austenite and ferrite. PAW workshop 2007, Goslar, Germany (2007)
Friák, M.; Neugebauer, J.: Ab initio study of the anomalous volume-composition effect in Fe–Al and Fe–Ga alloys. Euromat 2007, Nürnberg, Germany (2007)
Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Theory-guided design of Ti-binaries for human implants. XVI. International Materials Research Congress, Cancun (Merrida), Mexico (2007)
Friák, M.; Sander, B.; Ma, D.; Raabe, D.; Neugebauer, J.: Ab initio prediction of elastic and thermodynamic properties of metals. Seminar in Friedrich-Alexander-Universitaet, Erlangen-Nürnberg, Germany (2007)
Friák, M.; Neugebauer, J.; Sander, B.; Raabe, D.: Theory-guided design of Ti-based binaries for human implants. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Kim, O.; Friák, M.; Neugebauer, J.: Ab initio study of the carbon-carbon interaction in iron. Spring meeting of the German Physical Society (DPG), Regensburg, Germany (2007)
Friák, M.; Neugebauer, J.: Anomalous equilibrium volume change of magnetic Fe–Al crystals. Materials Research Society fall meeting, Boston, MA, USA (2006)
Raabe, D.; Sander, B.; Friák, M.; Neugebauer, J.: Bottom up design of novel Titanium-based biomaterials through the combination of ab-initio simulations and experimental methods. Materials Research Society fall meeting, Boston, MA, USA (2006)
Friák, M.; Neugebauer, J.: Anomalous equilibrium volume change of magnetic Fe–Al crystals. Seminar at Universität Erlangen-Nürnberg, Erlangen, Germany (2006)
Friák, M.; Neugebauer, J.: Anomalous equilibrium volume change of magnetic Fe–Al crystals. Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic (2006)
Friák, M.; Neugebauer, J.: Anomalous equilibrium volume change of magnetic Fe–Al crystals. Deutsche Physikalische Gesellschaft Spring Meeting of the Division Condensed Matter, Dresden, Germany (2006)
Friák, M.; Neugebauer, J.: Anomalous equilibrium volume change of magnetic Fe–Al crystals. American Physica Society March Meeting, Baltimore, MD, USA (2006)
Friák, M.; Neugebauer, J.: Anomalous equilibrium volume change of magnetic Fe–Al crystals. International workshop on Ab initio Description of Iron and Steel (ADIS2006), Status and future challenges, Ringberg Castle, Germany (2006)
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.