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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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Kramer, Denis
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2023A polyacrylonitrile shutdown film for prevention of thermal runaway in lithium-ion cells
- 2021Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice couplingcitations
- 2020A quick and versatile one step metal–organic chemical deposition method for supported Pt and Pt-alloy catalystscitations
- 2019Non-equilibrium crystallization pathways of manganese oxides in aqueous solutioncitations
- 2019Lithium titanate/pyrenecarboxylic acid decorated carbon nanotubes hybrid - Alginate gel supercapacitorcitations
- 2018Support induced charge transfer effects on electrochemical characteristics of Pt nanoparticle electrocatalystscitations
- 2017Capacitive electronic metal-support interactions: outer surface charging of supported catalyst particlescitations
- 2015Optimizing oxygen reduction catalyst morphologies from first principlescitations
- 2014Catalyzed SnO2 thin films: theoretical and experimental insights into fabrication and electrocatalytic propertiescitations
- 2013Electrocatalytic performance of fuel cell reactions at low catalyst loading and high mass transportcitations
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article
Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling
Abstract
<p>While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti) S<sub>2</sub> binary alloys which have captured the interest of the tribology community for their good performance in solid lubrication applications and whose chemistry and crystallography is still debated. Using electronic structures calculations and statistical mechanics we predict a phase-separating behaviour for the system and trace its origin to the energetics of the d-band manifold due to crystal field splitting. Our predicted solubility limits as a function of temperature are in accordance with experimental data and demonstrate the utility of this protocol in understanding and designing TMD alloys.</p>