J. Neugebauer

发表

Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys

K. S. Kumar, M. Todorova, J. Neugebauer, 2022, 2207.09809.

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al 3 Sc

G. Wilde, B. Dutta, B. Grabowski, 2021 .

Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

B. Grabowski, J. Neugebauer, R. Dsouza, 2022, Physical Review B.

Deep learning framework for uncovering compositional and environmental contributions to pitting resistance in passivating alloys

D. Raabe, J. Mianroodi, M. Rohwerder, 2022, npj Materials Degradation.

Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects

E. Bitzek, J. Neugebauer, L. Huber, 2022 .

Systematic Atomic Structure Datasets for Machine Learning Potentials: Application to Defects in Magnesium

E. Bitzek, J. Neugebauer, L. Huber, 2022, 2207.04009.

Effect of Grain Boundaries on the Out-Diffusion Rate of Volatile Solutes from Thin Wires†

I. Gaál, J. Neugebauer, 1985 .

Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field

B. Gault, C. Freysoldt, Shyam Katnagallu, 2022, 2209.06533.

Modelling of grain boundary dynamics using amplitude equations

R. Spatschek, G. Boussinot, C. Hüter, 2015, Continuum Mechanics and Thermodynamics.

Quaternary Al-Cu-Mg-Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations

F. Körmann, M. Rettenmayr, J. Gröbner, 2015, Journal of Phase Equilibria and Diffusion.

Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys

B. Dutta, P. Entel, T. Hickel, 2014, Journal of Phase Equilibria and Diffusion.

Machine learning–enabled high-entropy alloy discovery

D. Ponge, D. Raabe, F. Körmann, 2022, Science.

Ab initio investigations of point and complex defect structures in B2-FeAl

T. Hickel, J. Neugebauer, Halil Ibrahim Sözen, 2021, Physical Review Materials.

Accurate computation of chemical contrast in field ion microscopy

C. Freysoldt, Shyam Katnagallu, J. Neugebauer, 2022, 2212.10910.

Combined ab initio and experimental screening of phase stabilities in the Ce-Fe-Ti- X system ( X=3

O. Gutfleisch, T. Hickel, F. Maccari, 2023, Physical Review Materials.

Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering

B. Gault, Joohyun Lim, Xuyang Zhou, 2021, Journal of the American Chemical Society.

Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions

A. Dick, J. V. Pezold, A. Udyansky, 2011 .

Interplay between long-range elastic and short-range chemical interactions in Fe-C martensite formation

M. Friák, J. V. Pezold, A. Udyansky, 2009 .

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe$_x$Si$_{1-x}$)$_{13}$

C. Patrick, J. Staunton, T. Hickel, 2023, 2302.06484.

Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

T. Hickel, J. Neugebauer, E. Mendive-Tapia, 2022, Physical Review B.

Determining the Elasticity of Materials Employing Quantum‐mechanical Approaches: From the Electronic Ground State to the Limits of Materials Stability

D. Raabe, A. Dick, D. Raabe, 2011 .

Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography

B. Gault, Yue Li, Xuyang Zhou, 2022 .

Imaging individual solute atoms at crystalline imperfections in metals

A. N. Ladines, R. Drautz, D. Raabe, 2019, New Journal of Physics.

Anharmonicity in bcc refractory elements: A detailed ab initio analysis

A. Shapeev, P. Srinivasan, B. Grabowski, 2023, Physical review B.

Reliability evaluation of thermophysical properties from first-principles calculations

A. D. Corso, F. Körmann, S. Fries, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

Y. Ikeda, A. Shapeev, Konstantin Gubaev, 2021, Physical Review Materials.

Impact of magnetic transition on Mn diffusion in α -iron: Correlative state-of-the-art theoretical and experimental study

G. Wilde, T. Hickel, S. Divinski, 2021, Physical Review B.

Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au

B. Grabowski, A. Glensk, T. Hickel, 2015 .

Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium

M. Finnis, B. Grabowski, A. Glensk, 2019, Physical Review B.

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti

Martin Friák, J. Neugebauer, A. Dick, 2010 .

Error propagation in multiscale approaches to the elasticity of polycrystals

M. Friák, J. Neugebauer, D. Raabe, 2008 .

Machine learning-enabled tomographic imaging of chemical short-range atomic ordering

M. Wuttig, B. Gault, B. Gan, 2023, 2303.13433.

Constructing phase diagrams for defects by correlated atomic-scale characterization

J. Schneider, B. Berkels, D. Raabe, 2023, 2303.09465.

Grain boundaries: a new opportunity for designing freestanding nanomaterials?

Mira, B. Gault, Joohyun Lim, 2021 .

Ab Initio‐Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys

B. Dutta, B. Grabowski, T. Hickel, 2011 .

Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys

K. S. Kumar, M. Todorova, J. Neugebauer, 2022, 2207.09809.

Accelerating the design of compositionally complex materials via physics-informed artificial intelligence

D. Raabe, J. Mianroodi, J. Neugebauer, 2023, Nature Computational Science.

Simulating short-range order in compositionally complex materials

A. Ferrari, F. Körmann, M. Asta, 2023, Nature Computational Science.

Generalized Wannier functions: An efficient way to construct ab‐initio tight‐binding parameters for group‐III nitrides

M. Wahn, M. Wahn, Jörg Neugebauer, 2006 .

Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors

C. Freysoldt, Siyuan Zhang, C. Liebscher, 2021, Microscopy and Microanalysis.

Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification

A. Shapeev, T. Hickel, J. Janssen, 2021, 2112.04081.

Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows

A. Ludwig, M. Stricker, Lars Banko, 2022, 2212.04804.

A ﬂexible, plane-wave based multiband k · p model

E. O’Reilly, C. Freysoldt, S. Schulz, 2012 .

Chemical Trend of Nonradiative Recombination in Cu(In,Ga)

C. Freysoldt, S. Wei, J. Neugebauer, 2023, Physical Review Applied.

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Sebastiaan P. Huber, Felix T. Bölle, G. Pizzi, 2021, Advanced Energy Materials.

Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium

E. Bitzek, J. Neugebauer, L. Huber, 2022, Physical Review B.

Microscopic Origin of Polarization Charges at GaN / C. G. Van de Walle, M. Todorova, S. Yoo, 2023, Physical Review Applied.

Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys

K. S. Kumar, M. Todorova, J. Neugebauer, 2022, Physical Review Materials.

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111).

Scheffler, M. Scheffler, Neugebauer, 1992, Physical review. B, Condensed matter.

First-principles surface phase diagram for hydrogen on GaN surfaces.

C. Walle, J. Neugebauer, C. G. Van de Walle, 2002, Physical review letters.

Universal alignment of hydrogen levels in semiconductors, insulators and solutions

Chris G. Van de Walle, C. Walle, J. Neugebauer, 2003, Nature.

Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys

D. Raabe, D. Raabe, B. Svendsen, 2013 .

Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

H. Emmerich, F. Roters, D. Raabe, 2011 .

Short-range order and phase stability of CrCoNi explored with machine learning potentials

A. Shapeev, F. Körmann, J. Neugebauer, 2022, Physical Review Materials.

The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys

J. Schneider, A. Dick, J. Neugebauer, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

A Machine Learning Framework for Quantifying Chemical Segregation and Microstructural Features in Atom Probe Tomography Data.

L. Molina‐Luna, B. Berkels, B. Gault, 2023, Microscopy and Microanalysis.

Role of hole confinement in the recombination properties of InGaN quantum structures

J. Tomm, R. Calarco, L. Lymperakis, 2019, Scientific Reports.

Hydrogen in GaN: Novel aspects of a common impurity.

Van de Walle CG, C. Walle, Neugebauer, 1995, Physical review letters.

GB code: A grain boundary generation code

R. Hadian, B. Grabowski, J. Neugebauer, 2018, J. Open Source Softw..

Discovery of Elusive K4 O6 , a Compound Stabilized by Configurational Entropy of Polarons.

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

A rare-earth free magnesium alloy with improved intrinsic ductility

D. Raabe, S. Korte-Kerzel, J. Neugebauer, 2017, Scientific Reports.

Accurate computation of chemical contrast in field ion microscopy

C. Freysoldt, Shyam Katnagallu, J. Neugebauer, 2022, Physical Review B.

The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

A. Lipnitskiĭ, J. Neugebauer, T. Hickel, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions

D. Ponge, D. Raabe, B. Gault, 2019, Acta Materialia.

Constructing phase diagrams for defects by correlated atomic-scale characterization

J. Schneider, B. Berkels, D. Raabe, 2023, 2303.09465.

Enhancing corrosion-resistant alloy design through natural language processing and deep learning

D. Raabe, J. Mianroodi, M. Rohwerder, 2023, Science advances.

Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment.

B. Fultz, B. Dutta, B. Grabowski, 2014, Physical review letters.

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals.

S. Nikolov, D. Raabe, J. Neugebauer, 2013, Journal of the mechanical behavior of biomedical materials.

Wide band gap semiconductor nanostructures for optoelectronic applications

Andreas Waag, Klaus Lischka, H. Mariette, 2009, Microelectron. J..