Publications of the Microstructure & Mechanics group

Elstnerová, P.; Friák, M.; Fabritius, H.; Lymperakis, L.; Hickel, T.; Petrov, M.; Nikolov, S.; Raabe, D.; Ziegler, A.; Hild, S. et al.; Neugebauer, J.: Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 6 (12), pp. 4506 - 4512 (2010)

von Pezold, J.; Dick, A.; Friák, M.; Neugebauer, J.: Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al–Ti. Physical Review B 81 (9), pp. 094203-1 - 094203-7 (2010)

Nikolov, S.; Petrov, M.; Lymperakis, L.; Friák, M.; Sachs, C.; Fabritius, H.; Raabe, D.; Neugebauer, J.: Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 22 (4), pp. 519 - 526 (2010)

Elstnerová, P.; Friák, M.; Fabritius, H. O.; Hickel, T.; Lymperakis, L.; Petrov, M.; Nikolov, S.; Hild, S.; Ziegler, A.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions: A quantum-mechanical study. Multiscale design modeling 2010, Brno, Czech Republic (2010)

von Pezold, J.; Lymperakis, L.; Neugebauer, J.: Atomistic study of the Hydrogen enhanced local plasticity (HELP) mechanism. ADIS 2010, Mechanical Properties, Ringberg, Germany (2010)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H. O.; Elstnerová, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Zigler, A.; Neugebauer, J.: Arthropod cuticle: A biological multi-functional composite used as template for nano-to-macro-scale hierarchical modeling. Multiscale Materials Modeling, Freiburg, Germany (2010)

Friák, M.; Hickel, T.; Ma, D.; Counts, W. A.; Dick, A.; Udyansky, A.; von Pezold, J.; Nikolov, S.; Fabritius, H. O.; Zhu, L.-F. et al.; Elstnerová, P.; Raabe, D.; Neugebauer, J.: Ab initio based multi-scale approaches to the elasticity of polycrystals. ICAMS Scientific Retreat, Akademie Biggsee, Attendorn, Germany (2010)

Himmerlich, M.; Lorenz, P.; Lymperakis, L.; Gutt, R.; Neugebauer, J.; Krischok, S.: GaN(0001) Surface States: A Comparison Between Photoelectron Spectroscopy and Density Functional Theory. International Workshop on Nitride Semiconductors, Tampa, Florida, USA (2010)

Lymperakis, L.; Neugebauer, J.: Ab initio Based Growth Simulations of III-Nitride Nanowires. International Workshop on Nitride Semiconductors, Tampa, Florida, USA (2010)

Udyansky, A.; von Pezold, J.; Dick, A.; Neugebauer, J.: Atomistic study of martensite stability in dilute Fe-based solid solutions. PTM 2010 (Solid-Solid Phase Transformations in Inorganic Materials), Avignon, France (2010)

Friák, M.; Nikolov, S.; Petrov, M.; Elstnerová, P.; Sachs, C.; Fabritius, H.; Ma, D.; Lymperakis, L.; Raabe, D.; Neugebauer, J.: Ab initio based study of multi-scale elastic properties of hierarchical biocomposites. Seminar talk at Masaryk University, Brno, Czech Republic (2010)

Udyansky, A.; von Pezold, J.; Dick, A.; Neugebauer, J.: Impurity ordering in iron: An ab initio based multi-scale approach. GraCoS Workshop (Carbon and Nitrogen in Steels: Measurement, Phase Transformations and Mechanical Properties), Rouen, France (2010)

Lymperakis, L.; Neugebauer, J.: Ab initio Based Growth Simulations of III-Nitride nanowires. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

Udyansky, A.; von Pezold, J.; Dick, A.; Neugebauer, J.: Multi-scale study of martensite stability in Fe-based solid solutions. DPG spring meeting, Regensburg, Germany (2010)

von Pezold, J.; Aydin, U.; Hickel, T.; Neugebauer, J.: Strain-induced metal-hydrogen interactions across the 1st transition series: An ab initio study of hydrogen embrittlement. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

von Pezold, J.; Friák, M.; Neugebauer, J.: Atomic-scale quantification of solution hardening mechanisms. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

Udyansky, A.; von Pezold, J.; Dick, A.; Neugebauer, J.: Multi-scale study of martensite stability in Fe-based solid solutions. APS march meeting, Portland, OR, USA (2010)

von Pezold, J.; Aydin, U.; Hickel, T.; Neugebauer, J.: Strain-induced metal-hydrogen interactions across the 1st transition series: An ab initio study of hydrogen embrittlement. APS March Meeting 2010, Portland, OR, USA (2010)

Friák, M.; Petrov, M.; Nikolov, S.; Sachs, C.; Fabritius, H.; Elstnerova, P.; Ma, D.; Lymperakis, L.; Raabe, D.; Hild, S. et al.; Zigler, A.; Neugebauer, J.: Arthropod Cuticle: A Biological Multifunctional Composite Used As Template for Multidisciplinary Nano-To-Macro-Scale Hierarchical Modeling. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)

Udyansky, A.; von Pezold, J.; Neugebauer, J.: Multi-scale modeling of martensite formation in Fe-based solid solutions. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)