Knezevic, M.; Ma, D.; Raabe, D.; Kalidindi, S. R.; Friák, M.; Neugebauer, J.: Application of Spectral Methods for Anisotropy Design of Ti-Nb Polycrystals for Biomedical Applications based on ab Initio Elastic Single Crystal Constants and Fast Fourier Homogenization. MRS Fall Conference 2008, Boston, MA, USA (2008)
Petrov, M.; Friák, M.; Lymperakis, L.; Neugebauer, J.; Raabe, D.: Ground-state structure and elastic anisotropy of crystalline alpha-chitin: An ab-initio based conformational analysis. Materials Research Society meeting (MRS), Boston, MA, USA (2008)
Neugebauer, J.: Ab initio based modeling of engineering materials: From a predictive thermodynamic description to tailored mechanical properties. Multiscale Materials Modeling 2008, Tallahassee, FL, USA (2008)
Udyansky, A.; Bugaev, V.; von Pezold, J.; Friák, M.; Neugebauer, J.: Modeling of the strain-induced interaction between carbon atoms in Fe-C solid solution using embedded atom method potential. Contemporary Problems of Metal Physics, Kiev, Ukraine (2008)
Neugebauer, J.: Design of engineering materials based on ab initio thermodynamics and kinetics. Materials Science and Technology 2008, Pittsburgh, PA, USA (2008)
Lymperakis, L.; Neugebauer, J.: Ab initio study of Thermodynamics and adatom kinetics on non-polar GaN surfaces: Consequences on the growth morphology and the formation of nanowires. International Workshop on Nitride Semiconductors, Montreux, Switzerland (2008)
Ma, A.; Friák, M.; Neugebauer, J.; Raabe, D.: Ab initio based design of alloys. MS&T'08, Symposium: Discovery and Optimization of Materials Through Computational Design, David Lawrence Convention Center, Pittsburgh, PA, USA (2008)
Counts, W. A.; Ma, D.; Friák, M.; Neugebauer, J.; Raabe, D.: Multiscale design of aluminium alloys based on ab-initio methods. ICAA 11 – 11th International Conference on Aluminium Alloys 2008, Aachen, Germany (2008)
Lymperakis, L.; Neugebauer, J.: Growth simulations of non-polar GaN surfaces: Thermodynamics, kinetics and dopant incorporations. Bremen DFG Forschergruppe: Workshop in Riezlern, Reizlern, Austria (2008)
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)
Raabe, D.; Friak, M.; Neugebauer, J.; Counts, W. A.: Homogenization in Polycrystal Mechanics on the Basis of First Principles Simulations. IUTAM Symposium on Variational Concepts in Materials Mechanics, Ruhr-Universität Bochum, Germany (2008)
Dick, A.; Hickel, T.; Neugebauer, J.: First Principles Predictions of Mechanical Properties of FeMn-Alloys. Workshop des SFB761, Beilngries, Germany (2008)
Friák, M.; Neugebauer, J.: Ab initio study on elastic properties of Fe3Al-based alloys. Materials Science and Engineering (MSE'08), Nürnberg, Germany (2008)
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
Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron.
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…
Atom probe tomography (APT) provides three dimensional(3D) chemical mapping of materials at sub nanometer spatial resolution. In this project, we develop machine-learning tools to facilitate the microstructure analysis of APT data sets in a well-controlled way.
Atom probe tomography (APT) is one of the MPIE’s key experiments for understanding the interplay of chemical composition in very complex microstructures down to the level of individual atoms. In APT, a needle-shaped specimen (tip diameter ≈100nm) is prepared from the material of interest and subjected to a high voltage. Additional voltage or laser…