Publications

Zhang, X.; Grabowski, B.; Körmann, F.; Ruban, A. V.; Gong, Y.; Reed, R. C.; Hickel, T.; Neugebauer, J.: Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 98, 224106 (2018)

Malyar, N. V.; Grabowski, B.; Dehm, G.; Kirchlechner, C.: Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function. Acta Materialia 161, pp. 412 - 419 (2018)

Weise, B.; Dutta, B.; Teichert, N.; Hütten, A.; Hickel, T.; Waske, A.: Role of disorder when upscaling magnetocaloric Ni–Co–Mn–Al Heusler alloys from thin films to ribbons. Scientific Reports 8 (1), 9147 (2018)

Stockem, I.; Bergman, A.; Glensk, A.; Hickel, T.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Alling, B.: Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 121 (12), 125902 (2018)

Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)

Ikeda, Y.; Körmann, F.; Tanaka, I.; Neugebauer, J.: Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles. Entropy 20 (9), 655 (2018)

Waske, A.; Dutta, B.; Teichert, N.; Weise, B.; Shayanfar, N.; Becker, A.; Hütten, A.; Hickel, T.: Coupling Phenomena in Magnetocaloric Materials. Energy Technology 6 (8), pp. 1429 - 1447 (2018)

Gupta, A.; Kulitcki, V.; Kavakbasi, B. T.; Buranova, Y.; Neugebauer, J.; Wilde, G.; Hickel, T.; Divinski, S. V.: Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials 2 (7), 073801 (2018)

Gong, Y.; Grabowski, B.; Glensk, A.; Körmann, F.; Neugebauer, J.; Reed, R. C.: Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B 97 (21), 214106 (2018)

Devi, P.; Singh, S.; Dutta, B.; Manna, K.; D'Souza, S. W.; Ikeda, Y.; Suard, E. Y.; Petr̂ïĉek, V.; Simon, P.; Werner, P. E. et al.; Chadhov, S.; Parkin, S. S. P.; Felser, C.; Pandey, D.: Adaptive modulation in the Ni₂Mn_1.4In_0.6 magnetic shape-memory Heusler alloy. Physical Review B 97 (22), 224102 (2018)

Hüter, C.; Shanthraj, P.; McEniry, E.; Spatschek, R. P.; Hickel, T.; Tehranchi, A.; Guo, X.; Roters, F.: Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 8 (6), 430, pp. 1 - 16 (2018)

Zhang, X.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Calculating free energies of point defects from ab initio. Computational Materials Science 148, pp. 249 - 259 (2018)

Hickel, T.; Neugebauer, J.; McEniry, E.: Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia 150, pp. 53 - 58 (2018)

Barbero, N.; Holenstein, S.; Shang, T.; Shermadini, Z. G.; Lochner, F.; Eremin, I. M.; Wang, C.; Cao, G.; Khasanov, R.; Ott, H. R. et al.; Mesot, J.; Shiroka, T.: Pressure effects on the electronic properties of the undoped superconductor ThFeAsN. Physical Review B 97 (14), 140506 (2018)

Ikeda, Y.; Körmann, F.; Dutta, B.; Carreras, A.; Seko, A.; Neugebauer, J.; Tanaka, I.: Temperature-dependent phonon spectra of magnetic random solid solutions. npj Computational Materials 4 (1), 7 (2018)

Liebscher, C.; Yao, M.; Dey, P.; Lipińska-Chwalek, M.; Lipińska-Chwalek, M.; Berkels, B.; Gault, B.; Hickel, T.; Herbig, M.; Mayer, J. et al.; Neugebauer, J.; Raabe, D.; Dehm, G.; Scheu, C.: Tetragonal fcc-Fe induced by κ-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory. Physical Review Materials 2, 023804, pp. 1 - 6 (2018)

McEniry, E.; Hickel, T.; Neugebauer, J.: Atomistic modelling of light-element co-segregation at structural defects in iron. 22nd European Conference on Fracture, ECF 2018, Belgrade, Serbia, August 25, 2018 - September 26, 2018. Procedia Structural Integrity 13, pp. 1099 - 1104 (2018)

Waseda, O.: Machine-Learning assisted Heisenberg model for systems with ill-defined magnetic interactions. Thermec 2018 Conference, Paris, France (2018)

Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. CALPHAD XLVII Conference, Querétaro, México (2018)

Grabowski, B.: Knowledge driven engineering of materials: Development and application of ab initio based scale bridging methods. Seminar at HSU Hamburg, Hamburg, Germany (2018)