Publications

Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 84 (21), pp. 214107-1 - 214107-20 (2011)

Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, pp. 101-1 - 101-22 (2011)

Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing DFT to finite temperatures: Methods and applications in steel design. PSI-k Newsletter 105, pp. 22 - 50 (2011)

Moerman, J.; Romano, P.; Tasan, C. C.; van Liempt, P.: Evaluation of geometrically necessary dislocations density (GNDD) near phase boundaries in dual phase steels by means of EBSD. International Conference on the Textures of Materials, ICOTOM 16, Bombay, India, December 12, 2011 - December 17, 2011. Materials Science Forum, pp. 485 - 488 (2011)

Moerman, J.; Romano, P.; Tasan, C. C.; van Liempt, P.: Evaluation of geometrically necessary dislocations density (GNDD) near phase boundaries in dual phase steels by means of EBSD. International Conference on the Textures of Materials, ICOTOM 16, Bombay, India (2011)

Hickel, T.; Glensk, A.; Grabowski, B.; Neugebauer, J.: Ab initio up to the melting point: Integrated approach to derive accurate thermodynamic data for Al alloys. European Aluminium Association, European Aluminium Technology Platform, Working Group 5: Predictive Modelling, 5th workshop: ab initio modelling, Aachen, Germany (2011)

Zaefferer, S.; Jäpel, T.; Tasan, C. C.; Konijnenberg, P.: Detailed observation of martensite transformation and twinning in TRIP and TWIP steels using advanced SEM diffraction techniques. ICOMAT 2011, Osaka, Japan (2011)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity in copper. CM-Workshop, Attendorn, Germany (2011)

Hickel, T.; Grabowski, B.; Nazarov, R.; Sandschneider, N.; Neugebauer, J.: Ab initio determination of point defects and derived diffusion properties in metals. 3rd Sino-German Symposium, Xi’an, Shaanxi, China (2011)

Hickel, T.; Grabowski, B.; Körmann, F.; Dick, A.; Neugebauer, J.: Computational Phase Studies: Deriving free energies and phase transitions from first principles. CECAM workshop 442: Materials Informatics: Tools for Design and Discovery, Lausanne, Switzerland (2011)

Tasan, C. C.; Zaefferer, S.; Raabe, D.: Deformation induced dislocation interactions near martensite-ferrite phase boundaries. MRS Fall Meeting 2011, San Francisco, CA, USA (2011)

Neugebauer, J.; Nazarov, R.; Grabowski, B.; Körmann, F.; von Pezold, J.; Hickel, T.: Fully Ab Initio Description of Point Defect Formation and Properties at Extreme Temperatures. MRS 2011 Spring Meeting, San Francisco, CA, USA (2011)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio prediction of thermodynamic data for selected phases of the Al–Mg–Si–Cu system. DPG conference, Dresden, Germany (2011)

Hickel, T.; Körmann, F.; Grabowski, B.; Dick, A.; Neugebauer, J.: First principles concepts to calculate thermodynamic properties of magnetic materials. ICAMS Advanced Discussions, Bochum, Germany (2011)

Tasan, C. C.; Zaefferer, S.; Raabe, D.: Deformation-induced geometrically necessary dislocation evolution in dual-phase steel. 20th EBSD Conference, Düsseldorf, Germany (2011)

Diehl, M.; Eisenlohr, P.; Roters, F.; Tasan, C. C.; Raabe, D.: Using a "Virtual Laboratory" to Derive Mechanical Properties of Complex Microstructures. Materials to Innovate Industry and Society, Noordwijkerhout, The Netherlands (2011)

Korbmacher, D.; Hüter, C.; von Pezold, J.; Spatschek, R.; Neugebauer, J.: Continuum modeling of hydrogen embrittlement. Gordon conference "Physical Metallurgy", Easton, MA, USA (2011)