| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Pastewka, Lars
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2022Correlations of non-affine displacements in metallic glasses through the yield transition
- 2022Nonequilibrium plastic roughening of metallic glasses yields self-affine topographies with strain-rate and temperature-dependent scaling exponentscitations
- 2021Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulationscitations
- 2021Solid-phase silicon homoepitaxy via shear-induced amorphization and recrystallizationcitations
- 2020Structural and elastic properties of amorphous carbon from simulated quenching at low ratescitations
- 2020The emergence of small-scale self-affine surface roughness from deformationcitations
- 2018Atomic-scale simulation of structure and mechanical properties of Cu1-xAgx|Ni multilayer systemscitations
- 2018Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theorycitations
- 2016Anisotropic mechanical amorphization drives wear in diamondcitations
- 2015Surface passivation and boundary lubrication of self-mated tetrahedral amorphous carbon asperities under extreme tribological conditionscitations
- 2015Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Planecitations
- 2011Anisotropic mechanical amorphization drives wear in diamondcitations
- 2009Multi-scale simulations of carbon nanomaterials for supercapacitors, actuators, and low-friction coatings ; Multiskalensimulationen von Kohlenstoffnanomaterialen für den Einsatz in Superkondensatoren, Aktuatoren und reibungsmindernden Schichtsystemen
Places of action
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article
Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory
Abstract
Tetrahedral amorphous carbon (ta-C) is widely used for coatings due to its superior mechanical properties and has been suggested as an electrode material for detecting biomolecules. Despite extensive research, however, the complex atomic-scale structures and chemical reactivity of ta-C surfaces are incompletely understood. Here, we combine machine learning, density-functional tight-binding, and density-functional theory simulations to shed new light on this long-standing problem. We make atomistic models of ta-C surfaces, characterize them by local structural fingerprints, and provide a library of structures at different system sizes. We then move beyond the pure element and exemplify how chemical reactivity (hydrogenation and oxidation) can be modeled at the surfaces. Our work opens up new perspectives for modeling the surfaces and interfaces of amorphous solids, which will advance studies of ta-C and other functional materials.