2 papers
cond-mat.mtrl-sci2026
Anomalous Subsurface Vacancy Stabilization Dictated by Geometry-Electronic Decoupling on Metal Surfaces
Yiming Tan, Pai Li
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond mod…
cond-mat.mtrl-sci2026
Phase transformation kinetics in MoS2 governed by S-S repulsive interactions and defect-interface compatibility
Pai Li, Ziao Tian, ZengFeng Di +1
The metastable T' phase in monolayer MoS2 exhibits remarkable persistence despite a strong thermodynamic driving force toward the stable H phase. Using machine learning-accelerated…