Publications

Ouyang, Y.; Tong, X.; Li, C.; Chen, H.; Tao, X.; Hickel, T.; Du, Y.: Thermodynamic and physical properties of FeAl and Fe₃Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 407 (23), pp. 4350 - 4536 (2012)

Hickel, T.; Uijttewaal, M.; Al-Zubi, A.; Dutta, B.; Grabowski, B.; Neugebauer, J.: Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 14 (8), pp. 547 - 561 (2012)

Marquardt, O.; Schulz, S.; Freysoldt, C.; Boeck, S.; Hickel, T.; O’Reilly, E. P.; Neugebauer, J.: A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 44 (3-5), pp. 183 - 188 (2012)

Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 85 (15), pp. 155144-1 - 155144-10 (2012)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 85 (14), 144118 (2012)

Schick, M.; Hallstedt, B.; Glensk, A.; Grabowski, B.; Hickel, T.; Hampl, M.; Gröbner, J.; Neugebauer, J.; Schmid-Fetzer, R.: Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 37, pp. 77 - 86 (2012)

Söderlind, P.; Grabowski, B.; Yang, L.; Landa, A.; Björkman, T.; Souvatzis, P.; Eriksson, O.: High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 85, pp. 060301-1 - 060301-4 (2012)

Schuh, K.; Barthel, S.; Marquardt, O.; Hickel, T.; Neugebauer, J.; Czycholl, G.; Jahnke, F.: Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 100, pp. 092103-1 - 092103-4 (2012)

Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 85, pp. 125104-1 - 125104-5 (2012)

Zhu, L.-F.; Friák, M.; Dick, A.; Grabowski, B.; Hickel, T.; Liot, F.; Holec, D.; Schlieter, A.; Kühn, U.; Eckert, J. et al.; Ebrahimi, Z.; Emmerich, H.; Neugebauer, J.: First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 60 (4), pp. 1594 - 1602 (2012)

Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 24, 053202 (2012)

Landa, A.; Söderlind, P.; Grabowski, B.; Patrice, E. A.; Turchi, A.; Ruban, A. V.; Vitos, L.: Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors. In: Materials Research Society Proceedings, Vol. 1444. 2012 MRS Spring Meeting, San Francisco, CA, USA, April 09, 2012 - April 13, 2012. (2012)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio point defects up to melting: Deviations from Arrhenius-like behavior. MRS, Fall meeting, Boston, MA, USA (2012)

Grabowski, B.: Quantitative Limits of DFT Phase Transitions: Importance of Anharmonicity, Point Defects and Exchange-Correlation Functionals. Workshop on "Simulation of Complex Microstructure Pathways for Alloy Design.", McMaster University, Hamilton, Canada (2012)

Grabowski, B.; Tasan, C.: Design of Adaptive Structural Materials: A coupled theoretical-experimental approach. 10th Materials Day, Bochum, Germany (2012)

Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The influence of magnetic excitations on the phase stability of metals and steels. Seminar Talk at Institute for Pure and Applied Math, UCLA, University of California, Los Angeles, CA, USA (2012)

Körmann, F.; Schreiber, S.: Thermodynamics based on Bond Order Potentials. Culminating IPAM Workshop, Lake Arrowhead, CA, USA (2012)

Chakrabarty, A.; von Pezold, J.; Neugebauer, J.: Hydrogen in fcc antiferromagnetic FeMn: An ab-initio study. SFB761 annual retreat meeting 2012, Bad Neuenahr, Germany (2012)

Körmann, F.; Grabowski, B.; Dutta, B.; Hickel, T.; Neugebauer, J.: Thermodynamics of PM Fcc Iron - First steps and preliminary results. 3rd Scientific Retreat, ICAMS, Münster, Germany (2012)

Grabowski, B.; Tasan, C.: SMARTMET project: Towards breaking the inverse ductility-strength relation. ThermoCalc Workshop, Aachen, Germany (2012)