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 investigate a high angle grain boundary in elemental copper on the atomic scale which shows an alternating pattern of two different grain boundary phases. This work provides unprecedented views into the intrinsic mechanisms of GB phase transitions in simple elemental metals and opens entirely novel possibilities to kinetically engineer interfacial properties.
Many important phenomena occurring in polycrystalline materials under large plastic strain, like microstructure, deformation localization and in-grain texture evolution can be predicted by high-resolution modeling of crystals. Unfortunately, the simulation mesh gets distorted during the deformation because of the heterogeneity of the plastic…
Hydrogen embrittlement (HE) is one of the most dangerous embrittlement problems in metallic materials and advanced high-strength steels (AHSS) are particularly prone to HE with the presence of only a few parts-per-million of H. However, the HE mechanisms in these materials remain elusive, especially for the lightweight steels where the composition…
With the support of DFG, in this project the interaction of H with mechanical, chemical and electrochemical properties in ferritic Fe-based alloys is investigated by the means of in-situ nanoindentation, which can characterize the mechanical behavior of independent features within a material upon the simultaneous charge of H.
The key to the design and construction of advanced materials with tailored mechanical properties is nano- and micro-scale plasticity. Significant influence also exists in shaping the mechanical behavior of materials on small length scales.
This project is part of Correlative atomic structural and compositional investigations on Co and CoNi-based superalloys as a part of SFB/Transregio 103 project “Superalloy Single Crystals”. This project deals with the identifying the local atomic diffusional mechanisms occurring during creep of new Co and Co/Ni based superalloys by correlative…