Publications

Dsouza, R.; Poul, M.; Huber, L.; Swinburne, T. D.; Neugebauer, J.: Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model. Physical Review B 109, 064108 (2024)

Li, Y.; Wei, Y.; Wang, Z.; Liu, X.; Colnaghi, T.; Han, L.; Rao, Z.; Zhou, X.; Huber, L.; Dsouza, R. et al.; Gong, Y.; Neugebauer, J.; Marek, A.; Rampp, M.; Bauer, S.; Li, H.; Baker, I.; Stephenson, L.; Gault, B.: Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications 14 (1), 7410 (2023)

Gehringer, D.; Huber, L.; Neugebauer, J.; Holec, D.: Segregation to α₂/γ interfaces in TiAl alloys: A multiscale QM/MM study. Physical Review Materials 7, 063604 (2023)

Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium. Physical Review B 107, 104103 (2023)

Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects. Condensed Matter: Materials Science (2022)

Dsouza, R.; Huber, L.; Grabowski, B.; Neugebauer, J.: Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 105 (18), 184111 (2022)

Korte-Kerzel, S.; Hickel, T.; Huber, L.; Raabe, D.; Sandlöbes, S.; Todorova, M.; Neugebauer, J.: Defect phases–thermodynamics and impact on material properties. International Materials Reviews 66 (2021)

Zhao, H.; Huber, L.; Lu, W.; Peter, N. J.; An, D.; De Geuser, F.; Dehm, G.; Ponge, D.; Neugebauer, J.; Gault, B. et al.; Raabe, D.: Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 124 (10), 106102 (2020)

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)

Huber, L.; Hadian, R.; Grabowski, B.; Neugebauer, J.: A machine learning approach to model solute grain boundary segregation. npj Computational Materials 4 (1), 64 (2018)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia 132, pp. 138 - 148 (2017)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: A QM/MM approach for low-symmetry defects in metals. Computational Materials Science 118, pp. 259 - 268 (2016)

Huber, L.; Rottler, J.; Militzer, M.: Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg. Acta Materialia 80, pp. 194 - 204 (2014)

Huber, L.; Elfimov, I.; Rottler, J.; Militzer, M.: Ab initio calculations of rare-earth diffusion in magnesium. Physical Review B 85 (14), 144301 (2012)

Huber, L.; Edwards, E.; Basilevsky, M. V.; Weinberg, N. N.: Reactions in viscous media: potential and free energy surfaces in solvent-solute coordinates. Molecular Physics 107 (21), pp. 2283 - 2291 (2009)

Bhuva, V.; Dang, D.-C.; Huber, L.; Sudholt, D.: Evolutionary Algorithms for Cardinality-Constrained Ising Models. In: Parallel Problem Solving from Nature – PPSN XVII. PPSN 2022. Lecture Notes in Computer Science, Vol. 13399, pp. 456 - 469 (Eds. Rudolph, G.; Kononova, A. V.; Aguirre, H.; Kerschke, P.; Ochoa, G. et al.). (2022)

Huber, L.; Grabowski, B.; Militzer, M.; Neugebauer, J.; Rottler, J.: Multi-scale quantum mechanical calculations of solute-grain boundary interaction. In: PTM 2015 - Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, pp. 779 - 784 (Eds. Chen, L.-Q.; Militzer, M.; Botton, G.; Howe, J.; Sinclair, C. W. et al.). International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, PTM 2015, Whistler, BC, Canada, June 28, 2015 - July 03, 2015. International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Whistler, British Columbia (2015)

Neugebauer, J.; Huber, L.; Holec, D.; Gehringer, D.; Hickel, T.: Defect Phase Diagrams: Concepts, Computational Approaches and Materials Design Strategies. MMM10 Conference, Baltimore, MD, USA (2022)

Huber, L.: Simulating the thermodynamics of GB phases. Seminar, Institut für Materialswissenschaft (MaWi), University of Stuttgart, delivered online, Stuttgart, Germany (2021)

Huber, L.; Dsouza, R.; Poul, M.; Neugebauer, J.: Defect Free Energies. Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) Seminar, delivered online, Bochum, Germany (2021)