Publications

Brener, E. A.; Boussinot, G.: Kinetic cross coupling between nonconserved and conserved fields in phase field models. Physical Review E 86 (5/1), 060601 (2012)

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)

Friak, M.; Counts, W. A.; Ma, D.; Sander, B.; Holec, D.; Raabe, D.; Neugebauer, J.: Theory-Guided Materials Design of Multi-Phase Ti–Nb Alloys with Bone-Matching Elastic Properties. Materials 5 (10), pp. 1853 - 1872 (2012)

Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries. Journal of Non-Crystalline Solids 358 (17), pp. 2063 - 2066 (2012)

Hüter, C.; Boussinot, G.; Brener, E. A.; Spatschek, R.: Solidification in syntectic and monotectic systems. Physical Review E 86 (2), pp. 021603-1 - 021603-7 (2012)

Kalesaki, E.; Lymperakis, L.; Kioseoglou, J.; Neugebauer, J.; Karakostas, T.; Komninou, P.: Reconstructions and electronic structure of (11-22) and (11-2-2) semipolar AlN surfaces. Journal of Applied Physics 112, pp. 033510-1 - 033510-6 (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)

Mason, D. R.; Race, C. P.; Foo, M. H. F.; Horsfield, A. P.; Foulkes, W. M. C.; Sutton, A. P.: Resonant charging and stopping power of slow channelling atoms in a crystalline metal. New Journal of Physics 14 (7), pp. 073009-1 - 073009-14 (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)

Race, C. P.; Mason, D. R.; Sutton, A. P.: A new directional model for the electronic frictional forces in molecular dynamics simulations of radiation damage in metals. Journal of Nuclear Materials 425 (1-3), pp. 33 - 40 (2012)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Gerstmann, U.: Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion. Physical Review B 85 (19), 195202, pp. 1 - 8 (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)

Sandlöbes, S.; Friák, M.; Zaefferer, S.; Dick, A.; Yi, S.; Letzig, D.; Pei, Z.; Zhu, L.-F.; Neugebauer, J.; Raabe, D.: The relation between ductility and stacking fault energies in Mg and Mg–Y alloys. Acta Materialia 60 (6-7), pp. 3011 - 3021 (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)

Holec, D.; Friák, M.; Neugebauer, J.; Mayrhofer, P. H.: Trends in the elastic response of binary early transition metal nitrides. Physical Review B 85, pp. 064101-1 - 064101-9 (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)