3 papers
cond-mat.mtrl-sci2026
Fine-Tuned Machine-Learned Interatomic Potentials for Structural and Vibrational Properties of Twisted 2D Materials
Viet-Anh Tran, Viet-Hung Nguyen, Wei Chen +2
Twisted van der Waals bilayers form moiré superlattices whose structural and vibrational properties are highly sensitive to variations in local stacking registry and the degree of…
cond-mat.mtrl-sci2026
Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion
Wei Chen, Gian-Marco Rignanese, Geoffroy Hautier
We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analys…
cond-mat.mtrl-sci2024
Do Small Hole Polarons Form in Bulk Rutile TiO?
Shay McBride, Wei Chen, Tanja Cuk +1
Hole transport and localization through small polarons is essential to the performance of TiO in photocatalysis applications. The existence of small hole polaron in bulk rutile…