Navid Sakhavand

Universal composition–structure–property maps for natural and biomimetic platelet–matrix composites and stacked heterostructures

Many natural and biomimetic platelet-matrix composites--such as nacre, silk, and clay-polymer-exhibit a remarkable balance of strength, toughness and/or stiffness, which call for a universal measure to quantify this outstanding feature given the structure and material characteristics of the constituents. Analogously, there is an urgent need to quantify the mechanics of emerging electronic and photonic systems such as stacked heterostructures. Here we report the development of a unified framework to construct universal composition-structure-property diagrams that decode the interplay between various geometries and inherent material features in both platelet-matrix composites and stacked heterostructures. We study the effects of elastic and elastic-perfectly plastic matrices, overlap offset ratio and the competing mechanisms of platelet versus matrix failures. Validated by several 3D-printed specimens and a wide range of natural and synthetic materials across scales, the proposed universally valid diagrams have important implications for science-based engineering of numerous platelet-matrix composites and stacked heterostructures.

Toughness governs the rupture of the interfacial H-bond assemblies at a critical length scale in hybrid materials.

The geometry and material property mismatch across the interface of hybrid materials with dissimilar building blocks make it extremely difficult to fully understand the lateral chemical bonding processes and design nanocomposites with optimal performance. Here, we report a combined first-principles study, molecular dynamics modeling, and theoretical derivations to unravel the detailed mechanisms of H-bonding, deformation, load transfer, and failure at the interface of polyvinyl alcohol (PVA) and silicates, as an example of hybrid materials with geometry and property mismatch across the interface. We identify contributing H-bonds that are key to adhesion and demonstrate a specific periodic pattern of interfacial H-bond network dictated by the interface mismatch and intramolecular H-bonding. We find that the maximum toughness, incorporating both intra- and interlayer strain energy contributions, govern the existence of optimum overlap length and thus the rupture of interfacial (interlayer) H-bond assemblies in natural and synthetic hybrid materials. This universally valid result is in contrast to the previous reports that correlate shear strength with rupture of H-bonds assemblies at a finite overlap length. Overall, this work establishes a unified understanding to explain the interplay between geometric constraints, interfacial H-bonding, materials characteristics, and optimal mechanical properties in hybrid organic-inorganic materials.

Dimensional Crossover of Thermal Transport in Hybrid Boron Nitride Nanostructures.

Although boron nitride nanotubes (BNNT) and hexagonal-BN (hBN) are superb one-dimensional (1D) and 2D thermal conductors respectively, bringing this quality into 3D remains elusive. Here, we focus on pillared boron nitride (PBN) as a class of 3D BN allotropes and demonstrate how the junctions, pillar length and pillar distance control phonon scattering in PBN and impart tailorable thermal conductivity in 3D. Using reverse nonequilibrium molecular dynamics simulations, our results indicate that although a clear phonon scattering at the junctions accounts for the lower thermal conductivity of PBN compared to its parent BNNT and hBN allotropes, it acts as an effective design tool and provides 3D thermo-mutable features that are absent in the parent structures. Propelled by the junction spacing, while one geometrical parameter, e.g., pillar length, controls the thermal transport along the out-of-plane direction of PBN, the other parameter, e.g., pillar distance, dictates the gross cross-sectional area, which is key for design of 3D thermal management systems. Furthermore, the junctions have a more pronounced effect in creating a Kapitza effect in the out-of-plane direction, due to the change in dimensionality of the phonon transport. This work is the first report on thermo-mutable properties of hybrid BN allotropes and can potentially impact thermal management of other hybrid 3D BN architectures.

Asymmetric Junctions Boost in-Plane Thermal Transport in Pillared Graphene

Hybrid 3D nanoarchitectures by covalent connection of 1D and 2D nanomaterials are currently in high demands to overcome the intrinsic anisotropy of the parent materials. This letter reports the junction configuration-mediated thermal transport properties of Pillared Graphene (PGN) using reverse nonequilibrium molecular dynamics simulations. The asymmetric junctions can offer ∼20% improved in-plane thermal transport in PGN, unlike the intuition that their wrinkled graphene sheets cause phonon scattering. This asymmetric trait, which entails lower phonon scattering provides a new degree of freedom to boost thermal properties of PGN and potentially other hybrid nanostructures.

Insights on synergy of materials and structures in biomimetic platelet-matrix composites

Hybrid materials such as biomimetic platelet-matrix composites are in high demand to confer low weight and multifunctional mechanical properties. This letter reports interfacial-bond regulated assembly of polymers on cement-an archetype model with significant infrastructure applications. We demonstrate a series of 20+ molecular dynamics studies on decoding and optimizing the complex interfacial interactions including the role and types of various heterogeneous, competing interfacial bonds that are key to adhesion and interfacial strength. Our results show an existence of an optimum overlap length scale (∼15 nm) between polymers and cement crystals, exhibiting the best balance of strength, toughness, stiffness, and ductility for the composite. This finding, combined with the fundamental insights into the nature of interfacial bonds, provides key hypotheses for selection and processing of constituents to deliberate the best synergy in the structure and materials of platelet-matrix composites.