Publications of the Microstructure & Mechanics group

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)

Lymperakis, L.; Abu-Farsakh, H.; Marquardt, O.; Hickel, T.; Neugebauer, J.: Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 248 (8), pp. 1837 - 1852 (2011)

Mason, D. R.; Race, C. P.; Foulkes, W. M. C.; Finnis, M. W.; Horsfield, A. P.; Sutton, A. P.: Quantum mechanical simulations of electronic stopping in metals. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 269 (14), pp. 1640 - 1645 (2011)

von Pezold, J.; Lymperakis, L.; Neugebauer, J.: Hydrogen-enhanced plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides. Acta Materialia 59, pp. 2969 - 2980 (2011)

Kalesaki, E.; Kioseoglou, J.; Lymperakis, L.; Komninou, P.; Karakostas, T.: Effect of edge threading dislocations on the electronic structure of InN. Applied Physics Letters 98 (7), pp. 072103-1 - 072103-3 (2011)

Renner, F. U.; Eckstein, G. A.; Lymperakis, L.; Dakkouri-Baldauf, A.; Rohwerder, M.; Neugebauer, J.; Stratmann, M.: In-situ Scanning Tunneling Microscopy Study of selective dissolution of Au₃Cu and Cu₃Au(001). SI, pp. 1694 - 1700 (2011)

Friák, M.; Hickel, T.; Körmann, F.; Udyansky, A.; Dick, A.; von Pezold, J.; Ma, D.; Kim, O.; Counts, W. A.; Šob, M. et al.; Gebhardt, T.; Music, D.; Schneider, J.; Raabe, D.; Neugebauer, J.: Determining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 82 (2), pp. 86 - 100 (2011)

Kioseoglou, J.; Kalesaki, E.; Lymperakis, L.; Neugebauer, J.; Komninou, P.; Karakostas, T.: Electronic structure of 1/6 <20 2¯3> partial dislocations in wurtzite GaN. Journal of Applied Physics 109, pp. 083511-1 - 083511-6 (2011)

Nikolov, S.; Fabritius, H. O.; Petrov, M.; Friák, M.; Lymperakis, L.; Sachs, C.; Raabe, D.; Neugebauer, J.: Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations. Journal of the Mechanical Behavior of Biomedical Materials 4, pp. 129 - 145 (2011)

Renner, F. U.; Eckstein, G. A.; Lymperakis, L.; Dakkouri-Baldauf, A.; Rohwerder, M.; Neugebauer, J.; Stratmann, M.: In situ scanning tunneling microscopy study of selective dissolution of Au₃Cu and Cu₃Au (001). Electrochimica Acta 56 (4), pp. 1694 - 1700 (2011)

Udyansky, A.; von Pezold, J.; Dick, A.; Neugebauer, J.: Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions. Physical Review B 83 (18), pp. 184112-1 - 184112-11 (2011)

Hickel, T.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.; Ismer, L.: Identification of hydrogen related mechanisms in steels using ab initio methods. Proceedings of Steel Hydrogen Conference, Ghent, Belgium, September 28, 2011. (2011)

Petrov, M.; Holec, D.; Lymperakis, L.; Neugebauer, J.; Humphreys, C. J.: Strain-induced effects on the electronic structure and N K-edge ELNES of wurtzite AlN and AlxGa1-xN. 17th International Conference on Microscopy of Semiconducting Materials 2011, University of Cambridge, UK, April 04, 2011 - April 07, 2011. Journal of Physics Conference Series 326, pp. 012016-1 - 012016-5 (2011)

Duff, A.: Ab-initio modelling of InGaN: Research and impact on research career. SINOPLE mid-term meeting, Harnack-Haus, Berlin, Germany (2011)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab-initio Study of Indium Adsorption in c-plane InGaN. SINOPLE meeting, Düsseldorf, Germany (2011)

Haghighat, S. M. H.; von Pezold, J.; Schäublin, R.; Neugebauer, J.; Raabe, D.: Atomistic modeling of the mobility of the ½a₀<111> screw dislocation in iron. E-MRS Fall Meeting, Warsaw, Poland (2011)

Hickel, T.; Ismer, L.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.: Ab initio investigation of hydrogen solubility and mobility in steels: Indentification of hydrogen related mechanisms in steels. Steel Hydrogen Conference, Gent, Belgium (2011)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab-initio based comparitive study of In incorporation and surface segregation on III- and N-face {0001} InGaN surfaces. 9th International Conference of Nitride Semi-Conductors, Glasgow, UK (2011)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab-initio based growth simulations of Ga- and N- polar InGaN surfaces: A comparitive study. CM-Workshop, Akademie Biggesee, Attendorn, Germany (2011)

Haghighat, S. M. H.; Friak, M.; Zhu, L.-F.; von Pezold, J.; Schäublin, J.; Neugebauer, J.; Raabe, D.: Study of iron EAM potentials and their effects on dislocation dynamic. E-MRS Spring Meeting, Nice, France (2011)