Selected Publications and Talks

Computational Materials Design (CM)


L.-F. Zhu, F. Körmann, A.V. Ruban, J. Neugebauer, B. Grabowski: 

Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles. Application to Al and magnetic Ni. 
Phys Rev B 101 (2020) 144108.

M. Ashton, A. Mishra, J. Neugebauer, C. Freysoldt: 

Ab initio Description of Bond Breaking in Large Electric Fields.
Phys Rev Let 124 (2020) 176801.


J. Neugebauer:

Modeling crystal growth and materials design in high dimensional chemical and structural configuration spaces.
German Conference on Crystal Growth DKT, Munich, Gemany, 11 - 13 Mar 2020.

J. Neugebauer:

Materials Design in High Dimensional Chemical and Structural Configuration Space.
TMS 2020 Annual Meeting & Exhibition, San Diego, USA, 23 - 27 Feb 2020.

Interface Chemistry and Surface Engineering (GO)


D. Gohl, H. Rueß, S. Schlicht, A. Vogel, M. Rohwerder, K.J.J. Mayrhofer, J. Bachmann, Y. Román-Leshkov, J.M. Schneider, M. Ledendecker:

Stable and Active Oxygen Reduction Catalysts with Reduced Noble Metal Loadings through Potential Triggered Support Passivation.
ChemElectroChem, in print.

B.H. Sun, W. Krieger, M. Rohwerder, D. Ponge, D. Raabe:

Dependence of hydrogen embrittlement mechanisms on microstructure-driven hydrogen distribution in medium Mn steels.
Acta Mater 183 (2020) 313.


M. Rohwerder
Zinc alloy coatings and nano-composite coatings for corrosion protection: From the basics to new challenges.
IIM NMD ATM 2019: Advanced Materials for Industrial and Societal Applications, Kovalam, Thiruvananthapuram, India, 13 - 16 Nov 2019.
M. Rohwerder
Delamination of organic coatings: what are the rate determining processes?
EUROCORR, Seville, Spain, 9 - 13 Sep 2019.

Microstructure Physics and Alloy Design (MA)


A.J. Breen, L.T. Stephenson, B. Sun, Y. Li, O. Kasian, D. Raabe, M. Herbig, B. Gault:

Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel.
Acta Mater 188 (2020) 108.

H. Zhao, L. Huber, W. Lu, N.J. Peter, D. An, F. De Geuser, G. Dehm, D. Ponge, J. Neugebauer, B. Gault, D. Raabe:

Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy.
Phys Rev Let 124 (2020) 106102.


S. Balachandran, D. Mayweg, Y. Qin, E. Norouzi, L. Morsdorf, P.-Y. Tung, A. Fischer, D. Raabe, M. Herbig:

Material Alterations in Intense Mechanical and Chemical Contacts. 
TMS 2020 Annual Meeting & Exhibition, San Diego, USA, 23 - 27 Feb 2020.
M. Diehl, N. Kusampudi, C. Kusche, D. Raabe, S. Korte-Kerzel:
Combining Experiments, Simulations and Data Science to Understand Damage in Dual Phase Steels.
International Conference on Plasticity, Damage & Fracture, Riviera Maya, Mexico, 3 - 6 Jan 2020.

Structure and Nano-/Micromechanics of Materials (SN)


T. Meiners, T. Frolov, R.E. Rudd, G. Dehm, C.H. Liebscher:

Observations of grain-boundary phase transformations in an elemental metal.
Nat 579 (2020) 375.

S. Lee, M.J. Duarte, M. Feuerbacher, R. Soler, C. Kirchlechner, C.H. Liebscher, S.H. Oh, G. Dehm:

Dislocation plasticity in FeCoCrMnNi high-entropy alloy: quantitative insights from in situ transmission electron microscopy deformation.
Mater Res Lett 8 (2020) 216.


M.J. Duarte, J. Rao, X. Fang, S. Brinckmann, G. Dehm: 

Hydrogen-microstructure interactions at small scale by in-situ nanoindentation during hydrogen charging.
Nanobrücken 2020: A nanomechanical Testing Conference, Düsseldorf, Germany, 4 - 6 Feb 2020.

F. Stein, B. Distl, Z. Kahrobaee, M. Palm, K. Hauschildt, M.W. Rackel, F. Pyczak, S. Mayer, Y. Yang, H.-L. Chen, A. Engström:

Improvement of a CALPHAD Database for the Development of Next Generation TiAl Alloys by Targeted Key Experiments on High-temperature Phase Equilibria – The EU Project ADVANCE.
TMS 2020 Annual Meeting & Exhibition, San Diego, USA, 23 - 27 Feb 2020.
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