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Journal Article (9)

1.
Journal Article
Zhu, L.-F.; Körmann, F.; Körmann, F.; Ruban, A. V.; Neugebauer, J.; Grabowski, B.: Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B 101 (14), 144108 (2020)
2.
Journal Article
Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B 96 (22), 224202 (2017)
3.
Journal Article
Fabritius, H.-O.; Ziegler, A. S.; Friák, M.; Nikolov, S. D.; Huber, J.; Seidl, B.; Lu, J.; Janus, A. M.; Petrov, M.; Zhu, L.-F. et al.; Hemzalová, P.; Hemzalová, P.; Hild, S.; Raabe, D.; Neugebauer, J.: Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study. Bioinspiration & Biomimetics 11 (5), 055006 (2016)
4.
Journal Article
Sandlöbes, S.; Pei, Z.; Friák, M.; Zhu, L.-F.; Wang, F.; Zaefferer, S.; Raabe, D.; Neugebauer, J.: Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties. Acta Materialia 70, pp. 92 - 104 (2014)
5.
Journal Article
Zhu, L.-F.; Friák, M.; Udyansky, A.; Ma, D.; Schlieter, A.; Kühn, U.; Eckert, J.; Neugebauer, J.: Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi. Intermetallics 45, pp. 11 - 17 (2014)
6.
Journal Article
Pei, Z.; Zhu, L.-F.; Friák, M.; Sandlöbes, S.; von Pezold, J.; Sheng, H.; Race, C. P.; Zaefferer, S.; Svendsen, B.; Raabe, D. et al.; Neugebauer, J.: Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys. New Journal of Physics 15 (4), pp. 043020-1 - 043020-19 (2013)
7.
Journal Article
Zhu, L.-F.; Friák, M.; Lymperakis, L.; Titrian, H.; Aydin, U.; Janus, A. M.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S. D.; Hemzalová, P. et al.; Raabe, D.; Neugebauer, J.: Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. Journal of the Mechanical Behavior of Biomedical Materials 20, pp. 296 - 304 (2013)
8.
Journal Article
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)
9.
Journal Article
Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, pp. 101-1 - 101-22 (2011)

Conference Paper (2)

10.
Conference Paper
Friák, M.; Zhu, L.-F.; Lymperakis, L.; Titrian, H.; Aydin, U.; Janus, A. M.; Fabritius, H.-O.; Ziegler, A. S.; Nikolov, S. D.; Hemzalová, P. et al.; Raabe, D.; Neugebauer, J.: Quantum-mechanical study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. In: Key Engineering Materials, Vol. 592-593, pp. 335 - 341. 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7), Brno, Czech Republic, July 01, 2013 - July 03, 2013. (2014)
11.
Conference Paper
Sandlöbes, S.; Friák, M.; Dick, A.; Zaefferer, S.; Yi, S.; Letzig, D.; Pei, Z.; Zhu, L.-F.; Neugebauer, J.; Raabe, D.: Complementary TEM and ab ignition study on the ductilizing effect of Y in solid solution Mg–Y alloys. In: Proceedings of the 9th Intern. Conference on Magnesium alloys and their applications, pp. 467 - 472. 9th Intern. Conference on Magnesium alloys and their applications, Vancouver, Canada, July 08, 2012 - July 12, 2012. (2012)

Talk (20)

12.
Talk
Zhu, L.-F.; Janßen, J.; Grabowski, B.; Neugebauer, J.: Melting parameters from ab initio using the fast statistical sampling TOR-TILD approach: Applications to Al and Ni. CALPHAD XLVIII CONFERENCE, Singapore, Singapore (2019)
13.
Talk
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)
14.
Talk
Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Efficient approach to compute melting properties fully from ab initio with application to Cu. MPIE-ICAMS workshop, Ebernburg, Germany (2017)
15.
Talk
Zhu, L.-F.; Grabowski, B.; Neugebauer, J.: Development of methodologies to efficiently compute melting properties fully from ab initio. 2nd German-Dutch Workshop on Computational Materials Science, Domburg, The Netherlands (2016)
16.
Talk
Friák, M.; Sandlöbes, S.; Pei, Z.; Zhu, L.-F.; Dick, A.; von Pezold, J.; Zaefferer, S.; Hickel, T.; Yi, S.; Letzig, D. et al.; Sheng, H. W.; Race, C. P.; Leyson, G.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Combined theoretical and experimental studies of ductile Mg alloys. Seminar lecture at the Technical University Bergakademie Freiberg, Freiberg, Germany (2013)
17.
Talk
Friák, M.; Sandlöbes, S.; Pei, Z.; Zhu, L.-F.; Dick, A.; Wang, F.; von Pezold, J.; Zaefferer, S.; Yi, S.; Letzig, D. et al.; Sheng, H. W.; Race, C. P.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Combined theoretical and experimental studies of ductile Mg alloys. International Symposium on Atomistic Modeling for Mechanics, Tokyo, Japan (2013)
18.
Talk
Pei, Z.; Friák, M.; Zhu, L.-F.; Sandlöbes, S.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Ab initio stacking fault energy calculations in Mg–Y alloys. DPG Frühjahrstagung, Regensburg, Germany (2013)
19.
Talk
Pei, Z.; Zhu, L.-F.; Friák, M.; Sandlöbes, S.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Ab initio study of stacking fault energies in Mg alloys. European Congress and Exhibition on Advanced Materials and Processes, Sevilla, Spain (2013)
20.
Talk
Zhu, L.-F.; Friák, M.; Fabritius, H.-O.; Hemzalová, P.; Nikolov, S. D.; Ziegler, A. S.; Janus, A. M.; Raabe, D.; Neugebauer, J.: Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. DPG Frühjahrstagung, Regensburg, Germany (2013)
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