113 citations · 359 across the 12 of their papers we have counts for
13 papers
Expanding the search space of high entropy oxides and predicting synthesizability using machine learning interatomic potentials
Oliver A. Dicks, Solveig S. Aamlid, Alannah M. Hallas +1
We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a gro…
LiNiO as a high-entropy charge- and bond-disproportionated glass
Kateryna Foyevtsova, Ilya Elfimov, Joerg Rottler +1
Understanding microscopic properties of LiNiO, a Li-ion battery cathode material with extraordinarily high reversible capacity, has remained a challenge for decades. Based on e…
Carbon Diffusion in Concentrated Fe-C Glasses
Siavash Soltani, Joerg Rottler, Chad W. Sinclair
By combining atomistic simulations with a detailed analysis of individual atomic hops, we show that the diffusion of carbon in a binary Fe-C glass exhibits strong (anti-)correlatio…
Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films
Derek Fujimoto, W. Andrew MacFarlane, Joerg Rottler
We investigate the near-surface relaxation of freestanding atactic \glsdesc{ps} films with molecular dynamics simulations. As in previous coarse-grained simulations, relaxation tim…
Elasticity and thermal transport of commodity plastics
Celine Ruscher, Joerg Rottler, Charlotte Boott +2
Applications of commodity polymers are often hindered by their low thermal conductivity. In these systems, going from the standard polymers dictated by weak van der Waals interacti…
Tuning morphology and thermal transport of asymmetric smart polymer blends by macromolecular engineering
Daniel Bruns, Tiago Espinosa de Oliveira, Joerg Rottler +1
A grand challenge in designing polymeric materials is to tune their properties by macromolecular engineering. In this context, one of the drawbacks that often limits broader applic…