Ismer, L.; Hickel, T.; Neugebauer, J.: Effect of interstitial carbon on the magnetic structure of fcc iron: Towards an ab-initio understanding of austenitic steels. DPG Spring Meeting 2009, Dresden, Germany (2009)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The free energy of iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. DPG Spring Meeting 2009, Dresden, Germany (2009)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Application of an eight-band k.p model to study III-nitride semiconductor. DPG Spring Meeting 2009, Dresden, Germany (2009)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: First principles determination of phase transitions in magnetic shape memory alloys. APS March Meeting, Pittsburgh, PA, USA (2009)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Investigation of group III-nitride semiconductor nanostructures using an eight-band k.p formalism. APS March meeting, Pittsburgh, PA, USA (2009)
Hickel, T.; Uijttewaal, M.; Neugebauer, J.: Ab initio investigation of temperature dependent effects in magnetic shape memory Heusler alloys. SPP 1239 Convention, Duisburg, Germany (2009)
Hickel, T.: Computational Phase Studies: Deriving free energies and phase transitions from first principles. MRS 2009 Fall Meeting, Boston, MA, USA (2009)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Modeling of electronic and optical properties of GaN/AlN quantum dots by using the k.p-method. Bremen DFG Forschergruppe: Workshop in Riezlern, Riezlern, Austria (2008)
Dick, A.; Hickel, T.; Neugebauer, J.: First Principles Predictions of Mechanical Properties of FeMn-Alloys. Workshop des SFB761, Beilngries, Germany (2008)
Aydin, U.; Ismer, L.; Hickel, T.: Ab initio study of trends in the thermodynamic and kinetic properties of H in 3d transition metals. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
Marquardt, O.; Hickel, T.; Neugebauer, J.: Effect of strain and polarization on the electronic properties of 2-, 1- and 0-dimensional semiconductor nanostructures. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
Photovoltaic materials have seen rapid development in the past decades, propelling the global transition towards a sustainable and CO2-free economy. Storing the day-time energy for night-time usage has become a major challenge to integrate sizeable solar farms into the electrical grid. Developing technologies to convert solar energy directly into…
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
Statistical significance in materials science is a challenge that has been trying to overcome by miniaturization. However, this process is still limited to 4-5 tests per parameter variance, i.e. Size, orientation, grain size, composition, etc. as the process of fabricating pillars and testing has to be done one by one. With this project, we aim to…
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in…
The field of micromechanics has seen a large progress in the past two decades, enabled by the development of instrumented nanoindentation. Consequently, diverse methodologies have been tested to extract fundamental properties of materials related to their plastic and elastic behaviour and fracture toughness. Established experimental protocols are…
In this project, links are being established between local chemical variation and the mechanical response of laser-processed metallic alloys and advanced materials.