Publications

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Neuhaus, J.; Hradil, K.; Petry, W.; Leitner, M.: Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 123 (23), 235501 (2019)

Ikeda, Y.; Tanaka, I.; Neugebauer, J.; Körmann, F.: Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials 3 (11), 113603 (2019)

Korbmacher, D.; Glensk, A.; Duff, A. I.; Finnis, M. W.; Grabowski, B.; Neugebauer, J.: Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 100 (10), 104110 (2019)

Sözen, H. I.; Ener, S.; Maccari, F.; Skokov, K.; Gutfleisch, O.; Körmann, F.; Neugebauer, J.; Hickel, T.: Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 3, 084407 (2019)

Mellan, T. A.; Duff, A. I.; Grabowski, B.; Finnis, M. W.: Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 100 (2), 024303 (2019)

Bigdeli, S.; Zhu, L.-F.; Glensk, A.; Grabowski, B.; Lindahl, B. B.; Hickel, T.; Selleby, M.: An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad 65, pp. 79 - 85 (2019)

Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)

Leineweber, A.; Maisel, S.: Interstitial atom ordering in fcc-based Ni₄X with X = N and C. Computational Materials Science 161, pp. 209 - 214 (2019)

Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)

Ikeda, Y.; Grabowski, B.; Körmann, F.: Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization 147, pp. 464 - 511 (2019)

Neugebauer, J.; Janßen, J.; Huber, L.; Körmann, F.; Hickel, T.; Grabowski, B.: Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties. MRS-J: Materials Research Meeting 2019, Yokohama, Japan (2019)

Janßen, J.; Hickel, T.; Neugebauer, J.: Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. CNLS Seminar, Los Alamos, NM, USA (2019)

Neugebauer, J.; Janßen, J.; Körmann, F.; Hickel, T.; Grabowski, B.: Ab initio descriptors to design materials with superior mechanical properties. Materials Day, ETH Zürich, Zürich, Switzerland (2019)

Mendive-Tapia, E.: Ab-initio Free energy of antiferromagnetic phases: a hierarchy of local moment correlation functionsAb-initio Free energy of antiferromagnetic phases: a hierarchy of local moment correlation functions. Current Research in Magnestism (CRIM) 2019: Recent advances in Antiferromagnetism, London, UK (2019)

Neugebauer, J.; Stockem, I.; Hegde, O.; Freysoldt, C.; Körmann, F.; Hickel, T.; Alling, B.: Ab initio description of coupling phenomena between magnetic and structural degrees of freedom. EASTMAG2019 – VII Euro-Asian Symposium “Trends in Magnetism”, Jekaterinburg, Russia (2019)

Hickel, T.; Janßen, J.; Sözen, H. I.; Körmann, F.; Neugebauer, J.; Lysogorskiy, Y.; Drautz, R.: Ab initio simulation of finite temperature phase stabilities: Concepts and application. HetSys Launch Event, Warwick, UK (2019)

Körmann, F.; Ikeda, Y.; Srinivasan, P.; Neugebauer, J.; Grabowski, B.; Kostiuchenko, T.; Shapeev, A.: Phase stability and mechanical properties of high entropy and chemically complex alloys. MS&T Annual Meeting, Portland, OR, USA (2019)

Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Kumar, K. S.; Hammerschmidt, T.; Hickel, T.; Neugebauer, J.: Atomistic investigation of stacking faults in non-stoichiometric Fe–Nb Alloys. EUROMAT 2019, Stockholm, Sweden (2019)

Neugebauer, J.; Huber, L.; Körmann, F.; Grabowski, B.; Hickel, T.: Ab initio input for multiphysics models: Accuracy, performance and challenges. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Erlangen, Germany (2019)

Hickel, T.; Gupta, A.; Neugebauer, J.; Kavakbasi, B. T.; Buranova, Y.; Kulitskiy, V. A.; Wilde, G.; Divinski, S. V.: Precipitate-induced nonlinearities of solute diffusion in Al-based alloys. 15th Diffusion in Solids and Liquids (DSL) Conference, Athens, Greece (2019)