A novel lattice structure topology optimization method with extreme anisotropic lattice properties

This research presents a lattice structure topology optimization (LSTO) method that significantly expands the design space by creating a novel candidate lattice that assesses an extremely large range of effective material properties. About the details, topology optimization is employed to design lattices with extreme directional tensile or shear properties subject to different volume fraction limits and the optimized lattices are categorized into groups according to their dominating properties. The novel candidate lattice is developed by combining the optimized elementary lattices, by picking up one from each group, and then parametrized with the elementary lattice relative densities. In this way, the LSTO design space is greatly expanded for the ever increased accessible material property range. Moreover, the effective material constitutive model of the candidate lattice subject to different elementary lattice combinations is pre-established so as to eliminate the tedious in-process repetitive homogenization. Finally, a few numerical examples and experiments are explored to validate the effectiveness of the proposed method. The superiority of the proposed method is proved through comparing with a few existing LSTO methods. The options of concurrent structural topology and lattice optimization are also explored for further enhancement of the mechanical performance.

Nuclear dynamics of singlet exciton fission in pentacene single crystals

Singlet exciton fission (SEF) is a key process for developing efficient optoelectronic devices. An aspect rarely probed directly, yet with tremendous impact on SEF properties, is the nuclear structure and dynamics involved in this process. Here, we directly observe the nuclear dynamics accompanying the SEF process in single crystal pentacene using femtosecond electron diffraction. The data reveal coherent atomic motions at 1 THz, incoherent motions, and an anisotropic lattice distortion representing the polaronic character of the triplet excitons. Combining molecular dynamics simulations, time-dependent density-functional theory, and experimental structure factor analysis, the coherent motions are identified as collective sliding motions of the pentacene molecules along their long axis. Such motions modify the excitonic coupling between adjacent molecules. Our findings reveal that long-range motions play a decisive part in the electronic decoupling of the electronically correlated triplet pairs and shed light on why SEF occurs on ultrafast time scales.

Acidic monosaccharides become incorporated into calcite single crystals

ABSTRACTCarbohydrates, along with proteins and peptides, are known to represent a major class of biomacromolecules involved in calcium carbonate biomineralization. However, in spite of multiple physical or biochemical characterizations, the explicit role of saccharide macromolecules (long chains of carbohydrate molecules) is not yet understood in mineral deposition. In the present study we investigated the influence of two common acidic monosaccharides (MSs), which are the simplest form of carbohydrates and are represented here by glucuronic and galacturonic acids, on the formation of calcite crystals in vitro. We show that the size, morphology and microstructure of calcite crystals are altered when they are grown in the presence of these MSs. More importantly, MSs were found to become incorporated into the calcite crystalline lattice and induce anisotropic lattice distortions, a widely studied phenomenon in other biomolecules related to CaCO3 biomineralization but never before reported in the case of single MSs. Changes in the calcite lattice induced by MS incorporation were precisely determined by the technique of high-resolution synchrotron powder X-ray diffraction. We believe that the results of this research may deepen our understanding of the interaction of saccharide polymers with an inorganic host and shed light on the implications of carbohydrates for biomineralization processes.

Cherenkov radiation generated in hexagonal boron nitride using extremely low-energy electrons

Cherenkov radiation (CR) is the electromagnetic shockwaves generated by the uniform motion of charged particles at a velocity exceeding the phase velocity of light in a given medium. In the Reststrahlen bands of hexagonal boron nitride (hBN), hyperbolic phonon polaritons (HPPs) are generated owing to the coupling between mid-infrared electromagnetic waves and strong anisotropic lattice vibrations. This study theoretically and numerically investigates the generation of volume CR based on HPPs in hBN with super-large wavevectors. Results reveal that CR can be generated using free electrons with an extremely low kinetic energy of 1 eV—two orders of magnitude lower than that reported in extant studies. The findings of this investigation provide new insights into significantly reducing the electron energy required for CR generation and potentially open new research avenues in the fields of CR and HPP.

Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals

Anisotropic lattice expansion could be a source of misunderstanding in powder pattern recognitions, especially in the case of organic crystals where for the interpretation of room temperature patterns single crystal data at low temperature are usually used. Trying to rationalize the thermal lattice expansion, we studied two close related β-blocker molecules with similar packing in the solid state but with different thermal behavior. Solid state calculations, using the fast and accurate HF-3c method and the quasi harmonic approximation for the simulation of the lattice expansion, were able to reproduce the experimental trends with good accuracy. The complete analysis of the calculated thermal expansion of the two structures, as well as of other structures with similar packing found in a database survey, revealed the primary role of the hydrogen bonds. Secondary non-covalent interactions in the plane perpendicular to the hydrogen bond system could also play a role.