Publications of Li-Fang Zhu

Zhu, L.-F.; Körmann, F.; Chen, Q.; Selleby, M.; Neugebauer, J.; Grabowski, B.: Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW. npj Computational Materials 10 (1), 274 (2024)

Zhu, L.-F.; Srinivasan, P.; Gong, Y.; Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles. Physical Review B 109, 094110 (2024)

Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)

Zhu, L.-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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

Zhu, L.-F.: Method developments on melting property calculations and further applications. 4th German-Austrian Workshop, Kirchdorf, Austria (2024)

Zhu, L.-F.: Towards high throughput melting property calculations with ab initio accuracy aided by machine learning potential. The third generation (3G) Calphad at KTH, Stockholm, Sweden (2023)

Zhu, L.-F.; Neugebauer, J.; Grabowski, B.: Towards high throughput melting property calculations with ab initio accuracy aided by machine learning potential. CALPHAD L Conference, Cambridge, MA, USA (2023)

Zhu, L.-F.: Melting properties from ab initio using efficient TOR-TILD approach: Applications to refractory metals V, W and V–W alloy. CALPHAD XLVIII Conference, Stockholm, Sweden (2023)

Zhu, L.-F.: Towards high throughput melting property calculations with ab initio accuracy aided by machine learning potential and pyiron workflow. CM retreat, Ebernburg, Germany (2022)