Research paperComputational DFTComputational MLIPComputational MultiscaleOn the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional ElectridesJingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese, Maria Clelia Righi et al.2025·10.48550/arxiv.2511.08131·arXiv:2511.08131AbstractThis study reveals the unique frictional properties of two-dimensional electrides and the underlying mechanisms. Ab initio calculations and deep potential molecular dynamics simulations show that interlayer friction correlates with cationic charges and sliding-induced charge redistribution. Ba₂N exhibits lower interlayer friction than graphene despite stronger interlayer adhesion. Incommensurate twisted Ba₂N interfaces achieve structural superlubricity, while a critical normal load enables barrier-free sliding in commensurate Ba₂N. Electron doping also reduces interlayer friction by modulating stacking energies.Read more
Ba₂N bilayer model used for sliding PES, twist-angle, load, and doping studies.8 propertiesSimulated Supercell DftBa₂NStudied MaterialExpand
Graphene bilayer reference model used for comparison.1 propertySimulated Supercell DftCReference MaterialExpand
Research paperComputational DFTComputational MLIPComputational MultiscaleOn the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional ElectridesJingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese, Maria Clelia Righi et al.2025·10.48550/arxiv.2511.08131·arXiv:2511.08131AbstractThis study reveals the unique frictional properties of two-dimensional electrides and the underlying mechanisms. Ab initio calculations and deep potential molecular dynamics simulations show that interlayer friction correlates with cationic charges and sliding-induced charge redistribution. Ba₂N exhibits lower interlayer friction than graphene despite stronger interlayer adhesion. Incommensurate twisted Ba₂N interfaces achieve structural superlubricity, while a critical normal load enables barrier-free sliding in commensurate Ba₂N. Electron doping also reduces interlayer friction by modulating stacking energies.Read more
Ba₂N bilayer model used for sliding PES, twist-angle, load, and doping studies.8 propertiesSimulated Supercell DftBa₂NStudied MaterialExpand
Graphene bilayer reference model used for comparison.1 propertySimulated Supercell DftCReference MaterialExpand
Research paperComputational DFTComputational MLIPComputational MultiscaleOn the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional ElectridesJingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese, Maria Clelia Righi et al.2025·10.48550/arxiv.2511.08131·arXiv:2511.08131AbstractThis study reveals the unique frictional properties of two-dimensional electrides and the underlying mechanisms. Ab initio calculations and deep potential molecular dynamics simulations show that interlayer friction correlates with cationic charges and sliding-induced charge redistribution. Ba₂N exhibits lower interlayer friction than graphene despite stronger interlayer adhesion. Incommensurate twisted Ba₂N interfaces achieve structural superlubricity, while a critical normal load enables barrier-free sliding in commensurate Ba₂N. Electron doping also reduces interlayer friction by modulating stacking energies.Read more
Ba₂N bilayer model used for sliding PES, twist-angle, load, and doping studies.8 propertiesSimulated Supercell DftBa₂NStudied MaterialExpand
Graphene bilayer reference model used for comparison.1 propertySimulated Supercell DftCReference MaterialExpand
Research paperComputational DFTComputational MLIPComputational MultiscaleOn the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional ElectridesJingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese, Maria Clelia Righi et al.2025·10.48550/arxiv.2511.08131·arXiv:2511.08131AbstractThis study reveals the unique frictional properties of two-dimensional electrides and the underlying mechanisms. Ab initio calculations and deep potential molecular dynamics simulations show that interlayer friction correlates with cationic charges and sliding-induced charge redistribution. Ba₂N exhibits lower interlayer friction than graphene despite stronger interlayer adhesion. Incommensurate twisted Ba₂N interfaces achieve structural superlubricity, while a critical normal load enables barrier-free sliding in commensurate Ba₂N. Electron doping also reduces interlayer friction by modulating stacking energies.Read more
Ba₂N bilayer model used for sliding PES, twist-angle, load, and doping studies.8 propertiesSimulated Supercell DftBa₂NStudied MaterialExpand
Graphene bilayer reference model used for comparison.1 propertySimulated Supercell DftCReference MaterialExpand