443 citations · 544 across the 9 of their papers we have counts for
9 papers
The twisting dynamics of large lattice mismatch van der Waals heterostructures
Mengzhou Liao, Andrea Silva, Luojun Du +7
Van der Waals (vdW) homo-/hetero-structures are ideal systems for studying interfacial tribological properties such as structural superlubricity. Previous studies concentrated on t…
High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural Networks
Tim Rensmeyer, Benjamin Craig, Denis Kramer +1
Even though Bayesian neural networks offer a promising framework for modeling uncertainty, active learning and incorporating prior physical knowledge, few applications of them can…
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…