Search results

Journal Article (6)

1. 1.
   MPG.PuRe

   DOI
   Journal Article

   Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)
2. 2.
   MPG.PuRe

   DOI
   Journal Article

   Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)
3. 3.
   MPG.PuRe

   DOI
   Journal Article

   Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)
4. 4.
   MPG.PuRe

   DOI
   Journal Article

   Lopez-Galilea, I.; Koßmann, J.; Kostka, A.; Drautz, R.; Mújica Roncery, L.; Hammerschmidt, T.; Huth, S.; Theisen, W.: The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1. Journal of Materials Science 51 (5), pp. 2653 - 2664 (2016)
5. 5.
   MPG.PuRe

   DOI
   Journal Article

   Koßmann, J.; Zenk, C. H.; Lopez-Galilea, I.; Neumeier, S.; Kostka, A.; Huth, S.; Theisen, W.; Göken, M.; Drautz, R.; Hammerschmidt, T.: Microsegregation and precipitates of an as-cast Co-based superalloy-microstructural characterization and phase stability modelling. Journal of Materials Science: Materials in Electronics 50 (19), pp. 6329 - 6338 (2015)
6. 6.
   MPG.PuRe

   DOI

   supplementary-material
   Journal Article

   Zhang, X.; Hickel, T.; Rogal, J.; Fähler, S.; Drautz, R.; Neugebauer, J.: Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 99, pp. 281 - 289 (2015)

Conference Paper (2)

1. 7.
   MPG.PuRe
   Conference Paper

   Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Magnetism on the Stability of Topologically Close-packed (TCP) Phases in Fe–Nb Alloys. In: Proc. Intermetallics 2017, pp. 89 - 90 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Proc. Intermetallics 2017, Jena, Germany (2017)
2. 8.
   MPG.PuRe
   Conference Paper

   Hammerschmidt, T.; Koßmann, J.; Zenk, C. H.; Neumeier, S.; Göken, M.; Lopez-Galilea, I.; Mújica Roncery, L.; Huth, S.; Kostka, A.; Theisen, W. et al.; Drautz, R.: The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys. In: Proceedings of the International Symposium on Superalloys, Vol. 2016, pp. 89 - 96. 13th International Symposium on Superalloys, SUPERALLOYS 2016; Seven Springs Mountain ResortSeven Springs, Seven Springs, PA, USA, September 11, 2016 - September 15, 2016. Minerals, Metals and Materials Society, Pittsburgh, PA, USA (2016)

Talk (7)

1. 9.
   MPG.PuRe
   Talk

   Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Energetics of non-stoichiometric stacking faults in Fe-Nb alloys: An ab initio study. DPG-Frühjahrstagung 2018, Berlin, Germany (2018)
2. 10.
   MPG.PuRe
   Talk

   Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Magnetism on the Stability of Topologically Close-packed (TCP) Phases in Fe–Nb Alloys. Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany (2017)
3. 11.
   MPG.PuRe
   Talk

   Zhang, X.; Hickel, T.; Rogal, J.; Drautz, R.; Neugebauer, J.: Adaptive behavior in the Fe–C system. Pearlite workshop, MPIE, Düsseldorf, Germany (2014)
4. 12.
   MPG.PuRe
   Talk

   Zhang, X.; Hickel, T.; Rogal, J.; Drautz, R.; Neugebauer, J.: Ab initio study on the role of interfaces for structural transformations in the Fe–C system. TMS 2014, San Diego, CA, USA (2014)
5. 13.
   MPG.PuRe
   Talk

   Zhang, X.; Hickel, T.; Rogal, J.; Drautz, R.; Neugebauer, J.: Ab initio based insights into structural transformations and the role of interfaces in Fe–C alloys. DPG 2014, Dresden, Germany (2014)
6. 14.
   MPG.PuRe
   Talk

   Zhang, X.; Hickel, T.; Rogal, J.; Drautz, R.; Neugebauer, J.: Atomistic origin of structural modulations in Fe ultrathin film and impact for structural transformations in Fe–C alloys. ADIS Workshop 2014, Ringberg, Germany (2014)
7. 15.
   MPG.PuRe
   Talk

   Zhang, X.; Hickel, T.; Rogal, J.; Drautz, R.; Neugebauer, J.: Adaptive behavior in the Fe–C system. ICAMS Advanced Discussion, Bochum, Germany (2013)

Poster (1)

1. 16.
   MPG.PuRe
   Poster

   Zendegani, A.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of magnetism on the stability of Laves phases in Fe–Nb alloys. DPG-Frühjahrstagung 2017, Dresden, Germany (2017)

Thesis - PhD (3)

1. 17.
   MPG.PuRe
   Thesis - PhD

   Katnagallu, S.: On chemically sensitive atomic scale imaging. Dissertation, Ruhr-Universität Bochum, Bochum, Germany (2018)
2. 18.
   MPG.PuRe
   Thesis - PhD

   Vatti, A. K.: An ab initio study of muscovite mica and formation energy of ions in liquid water. Dissertation, Fakultät für Maschinenbau der Ruhr-Universität Bochum, Bochum, Germany (2016)
3. 19.
   MPG.PuRe
   Thesis - PhD

   Kenmoe, S.: Ab Initio Study of the Low-Index Non-Polar Zinc Oxide Surfaces in Contact with Water: from Single Molecules to Multilayers. Dissertation, Fakultät für Physik und Astronomie der Ruhr-Universität Bochum, Bochum, Germany (2015)

Thesis - Master (1)

1. 20.
   MPG.PuRe
   Thesis - Master

   Sözen, H. I.: Ab initio investigations on the energetics and kinetics of defects in Fe–Al alloys. Master, Ruhr-Universität Bochum, Bochum, Germany (2014)