Du, Y. J. A.; Ismer, L.; Rogal, J.; Hickel, T.; Neugebauer, J.; Drautz, R.: First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 84 (14), pp. 144121-1 - 144121-13 (2011)
Ismer, L.; Ireta, J.; Neugebauer, J.: A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix. Journal of Chemical Physics 135 (8), pp. 084122-1 - 084122-7 (2011)
Ismer, L.; Ireta, J.; Neugebauer, J.: First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 112, pp. 4109 - 4112 (2008)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio concepts for an efficient and accurate determination of thermodynamic properties up to the melting point. Calphad XXXIX, Jeju Island, South Korea (2010)
Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Chemical trends of the solution enthalpy of hydrogen in 3d transition metals in dilute limit, derived from first principles. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Computing Ab Initio Free Energy Contributions of Point Defects. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)
Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Chemical trends for the solution enthalpy of hydrogen in 3d transition metals. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Efficient sampling strategies of anharmonic free energies. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Friák, M.; Sob, M.; Kim, O.; Ismer, L.; Neugebauer, J.: Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers. Seminar at the Department of Materials Physics at Montan Universität Leoben, Leoben, Austria (2009)
International researcher team presents a novel microstructure design strategy for lean medium-manganese steels with optimized properties in the journal Science
In this project, we aim to design novel NiCoCr-based medium entropy alloys (MEAs) and further enhance their mechanical properties by tuning the multiscale heterogeneous composite structures. This is being achieved by alloying of varying elements in the NiCoCr matrix and appropriate thermal-mechanical processing.
“Smaller is stronger” is well known in micromechanics, but the properties far from the quasi-static regime and the nominal temperatures remain unexplored. This research will bridge this gap on how materials behave under the extreme conditions of strain rate and temperature, to enhance fundamental understanding of their deformation mechanisms. The…
The Ni- and Co-based γ/γ’ superalloys are famous for their excellent high-temperature mechanical properties that result from their fine-scaled coherent microstructure of L12-ordered precipitates (γ’ phase) in an fcc solid solution matrix (γ phase). The only binary Co-based system showing this special type of microstructure is the Co-Ti system…
In this project, we employ atomistic computer simulations to study grain boundaries. Primarily, molecular dynamics simulations are used to explore their energetics and mobility in Cu- and Al-based systems in close collaboration with experimental works in the GB-CORRELATE project.