Scale-Bridging Simulation of Functional Composites (SFC)
See also for this department: Members Publications
Prof. Dr. Anna Grünebohm
Research Group LeaderScale-Bridging Simulation of Functional CompositesICAMS
Ruhr-Universität Bochum
ZGH 01-117
Universitätsstr 150
44801 Bochum
Tel. +49 234 32 26433
Email: Anna Grünebohm
ORCID ID: 0000-0001-9299-058X
Molecular Dynamics;
Density-Functional theory
Magneto- and electrocaloric effects
Ferroic materials
Composites
Functional (piezoelectric, dielectric, caloric) responses
Research Interests:
Molecular Dynamics;
Density-Functional theory
Magneto- and electrocaloric effects
Ferroic materials
Composites
Functional (piezoelectric, dielectric, caloric) responses
- A. Klomp, R. Khachaturyan, T. Wallis, K. Albe et al.
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling, Physical Review Materials, 6, 104411, (2022)
- A. Dimou, P. Hirel, A. Grünebohm.
Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study, Physical Review B, 106, 094104, (2022)
- R. Khachaturyan, A. Dimou, A. Grünebohm.
Domain wall acceleration by ultrafast field application: an ab initio‐based molecular dynamics study, Physica status solidi (RRL) – Rapid Research Letters, Wiley,, 16, 2200038, (2022)
- A. Grünebohm, M. Marathe, R. Khachaturyan, R. Schiedung et al.
Interplay of domain structure and phase transitions: theory, experiment and functionality, Journal of Physics: Condensed Matter, 34, 073002, (2022)
- M. Schröter, H. C. Herper, A. Grünebohm.
Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution, Journal of Physics D: Applied Physics, 55, 025002, (2022)
- A. Grünebohm, M. Marathe.
Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: an ab initio study, Physical Review Materials, 4, 114417, (2020)
- Y. A. Genenko, R. Khachaturyan, I. S. Vorotiahin, J. Schultheiß et al.
Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics, Physical Review B, 102, 064107, (2020)
- A. S. Everhardt, T. Denneulin, A. Grünebohm, Y.-T. Shao et al.
Temperature-independent giant dielectric response in transitional BaTiO3 thin films, Applied Physics Reviews, 7, 011402, (2020)
- H. C. Herper, A. Grünebohm.
Tuning the magnetic anisotropy of NiPtMnGa by substitution and epitaxial strain, IEEE Transactions on Magnetics, 55, 2100804, (2019)
- Y.-B. Ma, B.-X. Xu, K. Albe, A. Grünebohm.
Tailoring the electrocaloric effect by internal bias fields and field protocols, Physical Review Applied, 10, 024048, (2018)
- A. Grünebohm, Y.-B. Ma, M. Marathe, B.-X. Xu et al.
Origins of the inverse electrocaloric effect, Energy Technology, 6, 1491-1511, (2018)
- M. Marathe, C. Ederer, A. Grünebohm.
The impact of hysteresis on the electrocaloric effect at first-order phase transitions, Physical Status Solidi (B), 255, 1700308, (2017)
- M. Marathe, D. Renggli, M. Sanlialp, M. O. Karabasov et al.
Electrocaloric effect in BaTiO3 at all three ferroelectric transitions: Anisotropy and inverse caloric effects, Physical Review B, 96, 014102, (2017)
- T. Nishimatsu, A. Grünebohm, U. V. Waghmare, M. Kubo.
Molecular dynamics simulations of chemically disordered ferroelectric (Ba,Sr)TiO3 with a semi-empirical effective, Journal of the Physical Society of Japan, 85, 114714, (2016)
- A. Grünebohm, Y.-B. Ma, K.-C. Meyer, K. Albe et al.
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles, Physical Review B - Condensed Matter and Materials Physics, American Physical Society, 94, 094113, (2016)
- A. Grünebohm, H. C. Herper, P. Entel.
On the rich magnetic phase diagram of (Ni, Co)-Mn-Sn Heusler alloys, Journal of Physics D: Applied Physics, 49, 395001, (2016)
- A. Grünebohm, M. Marathe, C. Ederer.
Tuning the caloric response of BaTiO3 by tensile epitaxial strain, EPL, 115, 47002, (2016)
- A. Grünebohm, T. Nishimatsu.
Influence of defects on ferroelectric and electrocaloric properties of BaTiO3, Physical Review B - Condensed Matter and Materials Physics, 93, 134101, (2016)
- A. Grünebohm, M. Marathe, T. Nishimatsu, P. Entel et al.
First-principles-based calculation of the electrocaloric effect in BaTiO3: A comparison of direct and indirect methods, Physical Review B - Condensed Matter and Materials Physics, American Physical Society, 93, 054110, (2016)
- P. Entel, V. V. Sokolovskiy, V. D. Buchelnikov, M. Ogura et al.
The metamagnetic behavior and giant inverse magnetocaloric effect in Ni-Co-Mn-(Ga, In, Sn) Heusler alloys, Journal of Magnetism and Magnetic Materials, 385, 193-197, (2015)
- P. Entel, M. E. Gruner, M. Ogura, V. V. Sokolovskiy et al.
Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies, MATEC Web of Conferences, 33, 02001, (2015)
- V. V. Sokolovskiy, V. D. Buchelnikov, M. A. Zagrebin, A. Grünebohm et al.
Predictions of a large magnetocaloric effect in Co- and Cr-substituted Heusler alloys using first-principles and Monte Carlo approaches, Physics Procedia, Published by Elsevier B.V., 75, 1381-1388, (2015)
- A. Grünebohm, M. Marathe, C. Ederer.
Ab initio phase diagram of BaTiO3 under epitaxial strain revisited, Applied Physics Letters, 107, 102901, (2015)
- D. Comtesse, A. Hucht, M. E. Gruner, A. Maslovskaya et al.
Optimizing the magnetocaloric effect in Ni-Mn-Sn by substitution: A first-principles study, IEEE Transactions on Magnetics, 50, 2506004, (2014)
- V. Sokolovskiy, A. Grünebohm, V. Buchelnikov, P. Entel.
Ab initio and Monte Carlo approaches for the magnetocaloric effect in Co- and in-doped Ni-Mn-Ga Heusler alloys, Entropy, 16, 4992-5019, (2014)
- D. Comtesse, M. E. Gruner, M. Ogura, V. V. Sokolovskiy et al.
First-principles calculation of the instability leading to giant inverse magnetocaloric effects, Physical Review B - Condensed Matter and Materials Physics, 89, 184403, (2014)
- A. Grünebohm, P. Entel, H. C. Herper.
Ab initio study of the electronic and magnetic structure of the TiO2 rutile (110)/Fe interface, Physical Review B, 88, 155401, (2013)
- A. Grünebohm, C. Ederer, P. Entel.
Reply to Comment on First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2, Physical Review B - Condensed Matter and Materials Physics, American Physical Society, 88, 136102, (2013)
- A. Grünebohm, P. Entel, C. Ederer.
First-principles investigation of incipient ferroelectric trends of rutile TiO2 in bulk and at the (110) surface, Physical Review B, 87, 054110, (2013)
- A. Grünebohm, A. Hucht, R. Meyer, D. Comtesse et al.
Simulation of cluster sintering, dipolar chain formation, and ferroelectric nanoparticulate systems, NanoScience and Technology, Springer-Verlag Berlin Heidelberg, 79, 139-159, (2012)
- A. Grünebohm, M. Siewert, C. Ederer, P. Entel.
First-principles study of the influence of (110) strain on the ferroelectric trends of TiO2, Ferroelectrics, 429, 31-42, (2012)
- A. Grünebohm, C. Ederer, P. Entel.
First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2, Physical Review B, 84, 132105, (2011)
- A. Grünebohm, M. Siewert, H. C. Herper, M. E. Gruner et al.
A comparative study of (Fe, Fe3Si)/GaAs and Heusler/MgO for spintronics applications, Journal of Physics: Conference Series, IOP Publishing Ltd, 200, 072038, (2010)
- 14.11.2022Interplay of ferroelectric domain walls, phase transitions and functional responsesAnna Grünebohm
MaWi colloqium, TU Darmstadt, Germany
- 20.10.2022Origins of the inverse electrocaloric effectAnna Grünebohm
Lecture series of the Graduiertenkolleg IGK 2495, FAU Erlangen-Nürnberg, Germany
- 29.09.2022Double hysteresis loops in Pb-fre ferroelectrics by microstructure designAnna Grünebohm
Materials Science and Engineering (MSE) Congress 2022, Darmstadt, Germany
- 14.09.2022Quasi-martensitic transitions in polar perovskitesAnna Grünebohm
Electronic driving forces of martensitic phase transitions, Hamm, Germany
- 13.09.2022Optimizing the electrocaloric effect by ab initio based simulations: the role of microstructureAnna Grünebohm
Calorics 2022, Cambridge UK
- 19.12.2021New concepts for cooling: origins of the inverse electrocaloric effectAnna Grünebohm
Shiraz University, Iran, online event
- 16.11.2021Interplay of domain structure, phase transitions and functional responses in ferroelectric BaTiO3Anna Grünebohm
Virtual Seminars Series "Time Man", Unversité de Lille, France, online event
- 09.11.2021Hysteresis design of ferroelectric materialsAnna Grünebohm
25th German Female Physicists’ Conference 2021, Universität Duisburg-Essen, online event
- 17.02.2021New concepts for cooling: origins of the inverse electrocaloric effectAnna Grünebohm
Virtual Colloquium IFC, Universidad Nacional Autónoma de México, Mexico
- 18.11.2019New concepts for cooling: origins of the inverse electrocaloric effectAnna Grünebohm
Physikalisches Kolloquium, Ruhr-Universität Bochum, Germany
- 18.06.2019Functional bubble domains in ferroelectric superlatticesAnna Grünebohm, Claude Ederer
International Workshop on Topological Structures in Ferroic Materials, Prague, Czech Republic
- 27.09.2022Impact of defects and microstructure on the ferroelectric phase diagram: ab initio based molecular dynamics studiesSheng-Han Teng, Chinwendu Nancy Anabaraonye, Lan-Tien Hsu, Madhura Marathe, Anna Grünebohm
Materials Science and Engineering (MSE) Congress 2022, Darmstadt, Germany
- 08.09.2022The relation between electrocaloric effect and non-collinear electric fields: a coarse-grained case study of BaTiO3Lan-Tien Hsu, Frank Wendler, Anna Grünebohm
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany
- 07.09.2022Pinning of domain walls by strontium inclusions in BaTiO3Aris Dimou, Pierre Hirel, Anna Grünebohm
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany
- 05.09.2022Impact of point defects on the ferroelectric phase diagram: a molecular dynamics study on the defect arrangementsSheng-Han Teng, Anna Grünebohm
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany
- 06.12.2021The effect of Sr on the mobility of 180°domain walls in BaTiO3Aris Dimou, Pierre Hirel, Anna Grünebohm
4th Young Material Researchers Day, Bochum, Germany
- 22.11.2021Hysteresis design of ferroelectric materialsAnna Grünebohm
3rd Materials Chain International Conference (MCIC) 2021: Materials Discovery and Processing for Energy, Bochum, Germany, online event
- 27.09.2021Interplay of domain structure and phase transitions in ferroelectric BaTiO3Anna Grünebohm
DPG Meeting SKM21, online event
- 24.09.2020Ab initio based optimization of functional ferroelectricsAnna Grünebohm
Materials Science and Engineering Congress 2020 online conference, TU Darmstadt, Germany
- 16.09.2019Scalebridging simulation of functional compositesRuben Khachaturyan, Anna Grünebohm
Materials Chain Early Career Researchers’ Forum, TU Dortmund, Germany
- 16.07.2019Interplay of domain structure, phase transitions and functional responsesAnna Grünebohm, Madhura Marathe
F²cπ² joint conference, Lausanne, Switzerland
Professional Experience
Jan 2020: Appointed Jun.-Prof., Faculty of Mechanical Engineering, ICAMS, Ruhr-Universität Bochum
Since 2019: Leader of Emmy Noether Group "Ferroic Materials for Sustainable Energy Technology", ICAMS, Ruhr-Universität Bochum
2015-2019 PI: First-principles simulation of magnetocaloric and electrocaloric effects in nanostructured films
2012-2018 SPP Ferroic Cooling, Universität Duisburg-Essen
2008-2012 SFB 445: Nanoparticles from the Gas Phase, Universität Duisburg-Essen
