arXiv subjects

Itai Leven

Publications and source records attributed to Itai Leven.

8 recordsLinked to original sources

arXiv2022

The Smallest Archimedean Screw: Facet Dynamics and Friction in Multi-Walled Nanotubes

We identify a new material phenomenon, where minute mechanical manipulations induce pronounced global structural reconfigurations in faceted multi-walled nanotubes. This behavior has strong implications on the tribological properties of these systems and may be the key to understand the enhanced inter-wall friction recently measured for boron-nitride nanotubes with respect to their carbon counterparts. Notably, the fast rotation of helical facets in these systems upon coaxial sliding may serve as a nanoscale Archimedean screw for directional transport of physisorbed molecules.

cond-mat.mes-hall↗

arXiv2022

Multiwalled nanotube faceting unravelled

Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces their mechanical strength and alters their tribological and electronic properties. Here, the nature of this important phenomenon is fully rationalized in terms of interlayer registry patterns. Regardless of the nanotube identity (that is, diameter, chirality, chemical composition), faceting requires the matching of the chiral angles of adjacent layers. Above a critical diameter that corresponds well with experimental results, achiral multiwalled nanotubes display evenly spaced extended axial facets whose number equals the interlayer difference in circumferential unit cells. Elongated helical facets, commonly observed in experiment, appear in nanotubes that exhibit small interlayer chiral angle mismatch. When the wall chiralities are uncorrelated, faceting is suppressed and outer layer corrugation, which is induced by the moiré superlattice, is obtained in agreement with experiments. Finally, we offer an explanation for the higher incidence of faceting in multiwalled boron nitride nanotubes with respect to their carbon-based counterparts.

cond-mat.mes-hall↗

arXiv2021

NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces

We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable latent force vectors, and physics-infused operators that are inspired by the Newtonian physics, the entire model remains rotationally equivariant, and many-body interactions are inferred by more interpretable physical features. We test NewtonNet on the prediction of several reactive and non-reactive high quality ab initio data sets including single small molecule dynamics, a large set of chemically diverse molecules, and methane and hydrogen combustion reactions, achieving state-of-the-art test performance on energies and forces with far greater data and computational efficiency than other deep learning models.

physics.chem-ph↗

arXiv2020

Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models

We present a new stochastic extended Lagrangian solution to charge equilibration that eliminates self-consistent field (SCF) calculations, eliminating the computational bottleneck in solving the many-body solution with standard SCF solvers. By formulating both charges and chemical potential as latent variables, and introducing a holonomic constraint that satisfies charge conservation, the SC-XLMD method accurately reproduces structural, thermodynamic, and dynamics properties using ReaxFF, and shows excellent weak- and strong-scaling performance in the LAMMPS molecular simulation package.

physics.comp-ph↗

arXiv2019

Inertial Extended-Lagrangian Scheme for Solving Charge Equilibration Models

The inertial extended Lagrangian/self-consistent field scheme (iEL-SCF) has been adopted for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which due to the charge conservation constraint requires solving two sets of linear system of equations for the new charges at each molecular dynamics time-step. Therefore, the extended Lagrangian for charge equilibration is comprised of two auxiliary variables for the intermediate charges which serve as an initial guess for the real charges. We show that the iEL-SCF is able to reduce the number of SCF cycles by 50-80% of the original conjugate gradient self-consistent field solver as tested across diverse systems including water, ferric hydroxide, nitramine RDX, and hexanitrostilbene.

physics.chem-ph↗

arXiv2015

Nanotubes Motion on Layered Materials: A Registry Perspective

At dry and clean material junctions of rigid materials the corrugation of the sliding energy landscape is dominated by variations of Pauli repulsions. These occur when electron clouds centered around atoms in adjacent layers overlap as they slide across each other. In such cases there exists a direct relation between interfacial surface (in)commensurability and superlubricity, a frictionless and wearless tribological state. The Registry Index is a purely geometrical parameter that quantifies the degree of interlayer commensurability, thus providing a simple and intuitive method for the prediction of sliding energy landscapes at rigid material interfaces. In the present study, we extend the applicability of the Registry Index to non-parallel surfaces, using a model system of nanotubes motion on flat hexagonal materials. Our method successfully reproduces sliding energy landscapes of carbon nanotubes on Graphene calculated using a Lennard-Jones type and the Kolmogorov-Crespi interlayer potentials. Furthermore, it captures the sliding energy corrugation of a boron nitride nanotube on hexagonal boron nitride calculated using the h-BN ILP. Finally, we use the Registry Index to predict the sliding energy landscapes of the heterogeneous junctions of a carbon nanotubes on hexagonal boron nitride and of boron nitride nanotubes on graphene that are shown to exhibit a significantly reduced corrugation. For such rigid interfaces this is expected to be manifested by superlubric motion.

physics.chem-ph↗

arXiv2013

Inter-layer Potential for Hexagonal Boron Nitride

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions. With appropriate parameterization, the potential is able to simultaneously capture well the binding and lateral sliding energies of planar h-BN based dimer systems as well as the interlayer telescoping and rotation of double walled boron-nitride nanotubes of different crystallographic orientations. The new potential thus enables the accurate and efficient modeling and simulation of large-scale h-BN based layered structures.

cond-mat.mtrl-sci↗

arXiv2012

Robust Superlubricity in Graphene/h-BN Heterojunctions

The sliding energy landscape of the heterogeneous graphene/h-BN interface is studied by means of the registry index. For a graphene flake sliding on top of h-BN the anisotropy of the sliding energy corrugation with respect to the misfit angle between the two naturally mismatched lattices is found to reduce with the flake size. For sufficiently large flakes the sliding energy corrugation is expected to be at least an order of magnitude lower than that obtained for matching lattices regardless of the relative interlayer orientation thus resulting in a stable low-friction state. This is in contrast to the case of the homogeneous graphene interface where flake reorientations are known to eliminate superlubricty. Our results mark heterogeneous layered interfaces as promising candidates for dry lubrication purposes.

cond-mat.mtrl-sci↗