Materials Literature
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In this work, the coupled motion of two different phases of Σ 5(210)[001] grain boundaries was investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a profound effect on both the shear strength and the nature of the coupled motion. Specificall…
Selective hysteretic heating of multiple collocated types of single domain magnetic nanoparticles (SDMNPs) by alternating magnetic fields (AMFs) may offer a useful tool for biomedical applications. The possibility of “magnetothermal multiplexing” has not yet been realized, in part due to prevalent use of linear respon…
Inspired by the high transition-metal-ion content in mussel glues, and the cross-linking and mechanical reinforcement effects of some transition-metal ions in mussel threads, high concentrations of nickel(II), cobalt(II), and manganese(II) ions have been purposely introduced into the reaction system for dopamine polym…
Direct patterning of ultrathin MoS2 films with well-defined structures and controllable thickness is appealing since the properties of MoS2 sheets are sensitive to the number of layer and surface properties. In this work, we employed a facile, effective, and well-controlled technique to achieve micropatterning of MoS2…
It was recently shown that the energy resolution of Ce-doped LaBr3 scintillator radiation detectors can be crucially improved by co-doping with Sr, Ca, or Ba. Here, we outline a mechanism for this enhancement on the basis of electronic structure calculations. We show that (i) Br vacancies are the primary electron trap…
We address the question of how the electrocaloric effect in epitaxial thin films of the prototypical ferroelectric BaTiO3 is affected by the clamping to the substrate and by substrate-induced misfit strain. We use molecular dynamics simulations and a first-principles-based effective Hamiltonian to calculate the adiaba…
We consider three layer optical waveguides and present a method to measure simultaneously the refractive index and the thickness of each layer with m-lines spectroscopy. We establish the three layer waveguide modal dispersion equations and describe a numerical method to solve these equations. The accuracy of the metho…
We present specific-heat and neutron-scattering results for the \emph{S}=1/2 quantum antiferromagnet (dimethylammonium)(3,5-dimethylpyridinium)CuBr$_4$. The material orders magnetically at \emph{T}$_N$=1.99(2)\,K, and magnetic excitations are accompanied by an energy gap of 0.30(2) meV due to spin anisotropy. The syst…
The picosecond thermal response of a normal octadecanethiol self-assembled monolayer on a gold surface was studied using pump-probe, broadband-infrared, background-suppressed and vibrational sum frequency generation spectroscopy. The orientation fluctuations in response to flash heating were characterized from the int…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental values. The molecular structure of PVDF was clarified. Derived electronic and phonon…
A thermodynamic analysis is presented for the diffusionless phase diagrams of ferroelectric solid solutions that display a morphotropic phase boundary (MPB) separating adjacent tetragonal and rhombohedral phases. Equations are developed for the shape of the MPB, the locations of triple and tricritical points, and for…
Salmonella spp. is one of the main causes of foodborne illnesses in humans worldwide. Consequently, great interest exists in reducing its impact on human health by lowering its prevalence in the food chain. Antimicrobial formulations in the form of nanoparticles exert bactericidal action due to their enhanced reactivi…
The industrial scale application of graphene and other functional materials in the field of electronics has been limited by inherent defects, and the lack of simple deposition methods. A simple spray deposition method is developed that uses a supersonic air jet for a commercially available reduced graphene oxide (r‐GO…
The conversion of sunlight into electricity by photovoltaics is currently a mature science and the foundation of a lucrative industry. In conventional excitonic solar cells, electron-hole pairs are generated by light absorption in a semiconductor and separated by the "built in" potential resulting from charge transfer…
Orthopedic and dental implants are prone to infection. In this study, we describe a novel system using zinc oxide nanoparticles (nZnO) as a coating material to inhibit bacterial adhesion and promote osteoblast growth. Electrohydrodynamic atomisation (EHDA) was employed to deposit mixtures of nZnO and nanohydroxyapatit…
Hybrid solar cells made of a p‐type conducting polymer, poly(3,4‐ethyl thiophene):polystyrenesulfonate (PEDOT:PSS), on Si have gained considerable interest in the fabrication of cost‐effective high‐efficiency devices. However, most of the high power conversion efficiency (PCE) performances have been obtained from sola…
Nanodiamonds are a class of carbon-based nanoparticles that are rapidly gaining attention, particularly for biomedical applications, i.e., as drug carriers, for bioimaging, or as implant coatings. Nanodiamonds have generally been considered biocompatible with a broad variety of eukaryotic cells. We show that, dependin…
Sub‐nanometer‐sized metal clusters, having dimensions between metal atoms and nanoparticles, have attracted tremendous attention in the recent past due to their unique physical and chemical properties. As properties of such materials depend strongly on size, development of synthetic routes that allows precise tuning o…
We report a facile green approach for in situ growth of silver nanoparticles (AgNPs) on the surface of graphene quantum dots (GQDs). GQDs serve as both reducing agent and stabilizer, and no additional reducing agent and stabilizer is necessary. The GQDs/AgNPs hybrid exhibits a superior absorbance fading response towar…
We report the evaluation of the thermoelectric performance of polycrystalline p-type SnSe, a material in which unprecedented values of the thermoelectric figure of merit ZT have been recently discovered in single crystals. Besides anisotropic transport properties, our results confirm that this compound exhibits intrin…