defect clustering 1diffusion 1kinetic monte carlo 1memristors 1molybdenum disulfide 1sulfur vacancies 1
From the 1 of 3 linked papers with an AI index.
3 papers
cond-mat.mtrl-sci2026
Self-organized defect clustering and concentration-dependent vacancy diffusion in MoS
Aaron Flötotto, Benjamin Spetzler, Martin Ziegler +2
The paper uses kinetic Monte‑Carlo simulations, informed by machine‑learning interatomic potentials, to study how sulfur vacancies in MoS₂ cluster and diffuse, revealing concentrat…
cond-mat.mtrl-sci2025
Large-scale cooperative sulfur vacancy dynamics in two-dimensional MoS2 from machine learning interatomic potentials
Aaron Flötotto, Benjamin Spetzler, Rose von Stackelberg +3
The formation of extended sulfur vacancies in MoS2 monolayers is closely associated with catalytic activity and may also be the basis for its memristive behavior. Nanosecond-scale…
physics.comp-ph2025
Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
Malte Grunert, Max GroÃmann, Jonas Hänseroth +5
The solid acids CsHPO and Cs(HPO)(HPO) pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recent…