443 citations · 544 across the 9 of their papers we have counts for
6 papers · 1 filter
Design guidelines for two-dimensional transition metal dichalcogenide alloys
Andrea Silva, Jiangming Cao, Tomas Polcar +1
Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, a…
Pettifor Maps of Complex Ternary Two-dimensional Transition Metal Sulphides
Andrea Silva, Jiangming Cao, Tomas Polcar +1
Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D mat…
Multi-scale model predicting friction of crystalline materials
Paola C. Torche, Andrea Silva, Denis Kramer +2
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on th…
Phase behaviour of (Ti:Mo)S binary alloys arising from electron-lattice coupling
Andrea Silva, Tomas Polcar, Denis Kramer
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…
Exploring the stability of twisted van der Waals heterostructures
Andrea Silva, Victor E. P. Claerbout, Tomas Polcar +2
Recent research showed that the rotational degree of freedom in stacking 2D materials yields great changes in the electronic properties. Here we focus on an often overlooked questi…
Singlet Oxygen Generation as a Major Cause for Parasitic Reactions during Cycling of Aprotic Lithium-Oxygen Batteries
Nika Mahne, Bettina Schafzahl, Christian Leypold +10
Non-aqueous metal-oxygen batteries depend critically on the reversible formation/decomposition of metal oxides on cycling. Irreversible parasitic reactions cause poor rechargeabili…