307 citations
- University of GöttingenDE21 papers
- Ludwig-Maximilians-Universität MünchenDE10 papers
- Gdańsk University of TechnologyPL9 papers
- University of ŁódźPL7 papers
- Centre National de la Recherche ScientifiqueFR6 papers
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- The University of MelbourneAU6 papers
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- Auckland University of TechnologyNZ5 papers
- Institute for Nuclear Research and Nuclear EnergyBG4 papers
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4 papers · 2 filters
Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies
Hengxu Song, Nina Gunkelmann, Giacomo Po +1
Continuum models of dislocation plasticity require constitutive closure assumptions, e.g., by relating details of the dislocation microstructure to energy densities. Currently, the…
Predicting Oxidation and Spin States by High-Dimensional Neural Networks: Applications to Lithium Manganese Oxide Spinels
Marco Eckhoff, Knut Nikolas Lausch, Peter E. Blöchl +1
Lithium ion batteries often contain transition metal oxides like LiMnO (). Depending on the Li content different ratios of Mn to Mn$^\text{…
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential
Marco Eckhoff, Florian Schönewald, Marcel Risch +3
Many positive electrode materials in lithium ion batteries include transition metals which are difficult to describe by electronic structure methods like density functional theory…
A Hybrid Density Functional Theory Benchmark Study on Lithium Manganese Oxides
Marco Eckhoff, Peter E. Blöchl, Jörg Behler
The lithium manganese oxide spinel LiMnO, with , is an important example for cathode materials in lithium ion batteries. However, an accurate description…