Publications

Journal Article (5)

1.
Journal Article
Grabowski, B.; Ikeda, Y.; Srinivasan, P.; Körmann, F.; Freysoldt, C.; Duff, A. I.; Shapeev, A.; Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 5 (1), 80 (2019)
2.
Journal Article
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)
3.
Journal Article
Guénolé, J.; Mouhib, F.-Z.; Huber, L.; Grabowski, B.; Korte-Kerzel, S.: Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 166, pp. 134 - 138 (2019)
4.
Journal Article
Pakornchote, T.; Ektarawong, A.; Alling, B.; Pinsook, U.; Tancharakorn, S.; Busayaporn, W.; Bovornratanaraks, T.: Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation. Carbon 146, pp. 468 - 475 (2019)
5.
Journal Article
Zhang, Z.; Koyama, M.; Wang, M.; Tasan, C. C.; Noguchi, H.: Fatigue Resistance of Laminated and Non-laminated TRIP-maraging Steels: Crack Roughness vs Tensile Strength. Metallurgical and Materials Transactions A 50 (3), pp. 1142 - 1145 (2019)

Talk (10)

6.
Talk
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)
7.
Talk
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)
8.
Talk
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)
9.
Talk
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)
10.
Talk
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)
11.
Talk
Huber, L.; Hadian, R.; Grabowski, B.; Neugebauer, J.: Computing and modelling solute-grain boundary interaction. Canadian Materials Science Conference, Vancouver, Canada (2019)
12.
Talk
Hickel, T.; Dutta, B.; Stockem, I.; Körmann, F.; Neugebauer, J.: Ab initio design strategies for NiMn-based FSMA. 6th Int. Conf. of Ferromagnetic Shape-Memory Alloys CFSMA, Prague, Czech Republic (2019)
13.
Talk
Neugebauer, J.; Janßen, J.; Körmann, F.; Hickel, T.; Grabowski, B.: Exploiting large ab initio data spaces to design materials with superior mechanical propertiess. 2019 BIOVIA User Conference, Düsseldorf, Germany (2019)
14.
Talk
Neugebauer, J.; Janßen, J.; Körmann, F.; Hickel, T.; Grabowski, B.: Exploiting large ab initio data spaces to design materials. Openning of Christian Doppler Laboratory for nanoscale phase transformations, Linz, Austria (2019)
15.
Talk
Neugebauer, J.; Janßen, J.; Körmann, F.; Hickel, T.; Grabowski, B.: Exploration of large ab initio data spaces to design materials with superior mechanical properties. Physics and Theoretical Division Colloquium, Los Alamos, NM, USA (2019)

Thesis - PhD (1)

16.
Thesis - PhD
Korbmacher, D.: Ab initio study of strongly anharmonic and dynamically unstable systems. Dissertation, Ruhr-Universität Bochum (2019)
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