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5 papers · 2 filters
Yielding and jerky plasticity of tilt grain boundaries in high-temperature graphene
Wenquan Zhou, Jincheng Wang, Bo Lin +3
Graphene is well known for its extraordinary mechanical properties combining brittleness and ductility. While most mechanical studies of graphene focused on the strength and brittl…
Grain rotation and coupled grain boundary motion in two-dimensional binary hexagonal materials
Brendon Waters, Zhi-Feng Huang
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials,…
Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles
Olugbenga Adeniran, Zhen-Fei Liu
Interfaces formed between monolayer transition metal dichalcogenides (TMDs) and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for st…
Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks +1
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS employing density functional theory (…
Mesoscale Defect Motion in Binary Systems: Effects of Compositional Strain and Cottrell Atmospheres
Marco Salvalaglio, Axel Voigt, Zhi-Feng Huang +1
The velocity of dislocations is derived analytically to incorporate and predict the intriguing effects induced by the preferential solute segregation and Cottrell atmospheres in bo…