Publications

Dutta, B.; Opahle, I.; Hickel, T.: Interface effects on the magnetic properties of layered Ni₂MnGa/Ni₂MnSn alloys: A first-principles investigation. Functional Materials Letters 9 (6), 1642010 (2016)

Spatschek, R. P.; Gobbi, G.; Hüter, C.; Chakrabarty, A.; Aydin, U.; Brinckmann, S.; Neugebauer, J.: Scale bridging description of coherent phase equilibria in the presence of surfaces and interfaces. Physical Review B 94 (13), 134106 (2016)

Zhang, X.; Hickel, T.; Rogal, J.; Neugebauer, J.: Interplay between interstitial displacement and displacive lattice transformations. Physical Review B 94 (10), 104109 (2016)

Aksyonov, D. A.; Hickel, T.; Neugebauer, J.; Lipnitskii, A. G.: The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation. Journal of Physics: Condensed Matter 28 (38), 385001 (2016)

Bleskov, I.; Hickel, T.; Neugebauer, J.; Ruban, A. V.: Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron. Physical Review B 93 (21), 214115 (2016)

Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.: Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)

Di Stefano, D.; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.: First-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)

Körmann, F.; Hickel, T.; Neugebauer, J.: Influence of magnetic excitations on the phase stability of metals and steels. Current Opinion in Solid State and Materials Science 20 (2), pp. 77 - 84 (2016)

Löffler, A.; Zendegani, A.; Gröbner, J.; Hampl, M.; Schmid-Fetzer, R.; Engelhardt, H.; Rettenmayr, M. E.; Körmann, F.; Hickel, T.; Neugebauer, J.: Quaternary Al–Cu–Mg–Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations. Journal of Phase Equilibria 37 (2), pp. 119 - 126 (2016)

Raabe, D.; Roters, F.; Neugebauer, J.; Gutiérrez-Urrutia, I.; Hickel, T.; Bleck, W.; Schneider, J. M.; Wittig, J. E.; Mayer, J.: Ab initio-guided design of twinning-induced plasticity steels. MRS Bulletin 41 (4), pp. 320 - 325 (2016)

Yao, M.; Dey, P.; Seol, J. B.; Choi, P.-P.; Herbig, M.; Marceau, R. K. W.; Hickel, T.; Neugebauer, J.; Raabe, D.: Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel. Acta Materialia 106, pp. 229 - 238 (2016)

Körmann, F.; Ma, P.-W.; Dudarev, S. L.; Neugebauer, J.: Impact of magnetic fluctuations on lattice excitations in fcc nickel. Journal of Physics: Condensed Matter 28 (7), 076002 (2016)

Dutta, B.; Çaklr, A.; Giacobbe, C.; Al-Zubi, A.; Hickel, T.; Acet, M.; Neugebauer, J.: Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni–Mn–Ga. Physical Review Letters 116 (2), 025503 (2016)

Hüter, C.; Dang, S. O.; Zhang, X.; Glensk, A.; Spatschek, R. P.: Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe–Mn Alloys. Advances in Materials Science and Engineering 2016, 4287186 (2016)

Sawada, H.; Kawakami, K.; Körmann, F.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Partitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics. Acta Materialia 102, pp. 241 - 250 (2016)

Körmann, F.; Alling, B.; Grabowski, B.; Dutta, B.; Hickel, T.; Neugebauer, J.: Parameter-free Computational Design of Magnetic Materials – Recent Advances in Ab Initio Techniques of Coupled Lattice and Spin Fluctuations. MRS Fall Meeting 2016, Boston, MA, USA (2016)

Raabe, D.; Ponge, D.; Gault, B.; Herbig, M.; Liebscher, C.; Dey, P.; Dehm, G.; Welsch, E. D.; Yao, M.; Wong, S. L. et al.; Hickel, T.; Lipinska-Chwalek, M.; Neugebauer, J.; Prahl, U.; Madivala, M.; Scheu, C.; Bleck, W.: Ab-Initio Guided Design of Twinning Induced Plasticity and Weight Reduced Austenitic Steels. MRS Fall Meeting, Boston, MA, USA (2016)

Hickel, T.: New Insights into H trapping and Diffusion in Metallic Microstructures Obtained from Atomistic Simulations. 2016 International Hydrogen Conference, Jackson Lake Lodge, Moran, WY, USA (2016)

Dutta, B.; Hickel, T.; Neugebauer, J.: Intermartensitic Phase Boundaries in Ni–Mn–Ga Alloys: A Viewpoint from Ab initio Thermodynamics. 5th International Conference on Ferromagnetic Shape Memory Alloys, Sendai, Japan (2016)

Zendegani, A.; Körmann, F.; Hickel, T.; Hallstedt, B.; Neugebauer, J.: Thermodynamic properties of the quaternary Q phase in Al–Cu–Mg–Si: a combined ab-initio, phonon and compound energy formalism approach. Materials Science and Engineering 2016 (MSE), Darmstadt, Germany (2016)