Materials Literature
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We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behavi…
Quantum spin tunneling (QST) and Kondo effect are two very different quantum phenomena that produce the same effect on quantized spins, namely, the quenching of their magnetization. However, the nature of this quenching is very different so that QST and Kondo effects compete with each other. Importantly, both QST and…
The standard “Kittel Law” for the thickness and shape of ferroelectric, ferroelastic, or ferromagnet domains assumes mechanical equilibrium. The present paper shows that such domains may be highly nonequilibrium, with unusual thicknesses and shapes. In lead germanate and multiferroic lead zirconate titanate iron tanta…
Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N^2) operations, where N is the number of unknowns. Suc…
Obtaining high-quality thin films of 5d transition metal oxides is essential to explore the exotic semimetallic and topological phases predicted to arise from the combination of strong electron correlations and spin-orbit coupling. Here, we show that the transport properties of SrIrO3 thin films, grown by pulsed laser…
In this work, we study the reinforcement of polymers by mechanically interlocked derivatives of single-walled carbon nanotubes (SWNTs). We compare the mechanical properties of fibers made of polymers and of composites with pristine SWNTs, mechanically interlocked derivatives of SWNTs (MINTs), and the corresponding sup…
The empty perovskite ${\mathrm{ScF}}_{3}$ exhibits negative thermal expansion up to 1100 K. We demonstrate that ab initio calculations of temperature-dependent effective phonon spectra allow us to quantitatively describe the behavior of this compound and the suppression of negative thermal expansion. Based on this res…
Two-dimensional colloidal nanosheets represent very attractive optoelectronic materials. They combine good lateral conductivity with solution-processability and geometry-tunable electronic properties. In the case of PbS nanosheets, so far synthesis has been driven by the addition of chloroalkanes as coligands. Here, w…
CaFeAs2 is a parent compound of recently discovered 112-type iron-based superconductors. It is predicted to be a staggered intercalation compound that naturally integrates both quantum spin Hall insulating and superconducting layers and an ideal system for the realization of Majorana modes. We performed a systematical…
In this work we present inelastic neutron scattering experiments which probe the single ion ground states of the rare earth pyrochlores $R_2$Ti$_2$O$_7$ ($R$ = Tb, Dy, Ho). Dy$_2$Ti$_2$O$_7$ and Ho$_2$Ti$_2$O$_7$ are dipolar spin ices, now often described as hosts of emergent magnetic monopole excitations; the low tem…
First-principles calculations predicted monolayer blue phosphorus to be an alternative two-dimensional allotrope of phosphorus, like the recently discovered monolayer black phosphorus. Due to its unique crystalline and electronic structure, blue phosphorus may be a promising candidate as a BCS-superconductor after pro…
Nickel oxide (NiO) is a binary compound with a lot of applications in the present technology. NiO thin films were deposited by reactive sputtering magnetron under several voltage biases applied in the glass substrates (0, 50, 100, 200, 300, 400 and 500 V). Films were characterized by profilometry, X-ray diffraction, e…
We present a model of the lattice dynamics of the rare earth titanate pyrochlores R2Ti2O7 (R=Tb, Dy, Ho), which are important materials in the study of frustrated magnetism. The phonon modes are obtained by density functional calculations, and these predictions are verified by comparison with scattering experiments. S…
Computational atomic-scale methods continue to provide new information about geometry, energetics and transition states for interstitial elements in crystalline lattices. This data can be used to determine the diffusivity of interstitials by finding steady-state solutions to the master equation. In addition, atomic-sc…
The highly open space flower, coin, peony flower, and leaf-like nickel–cobalt oxide nanostructured materials with and without dopamine as a carbon source (D 1.5 NiCo 2 O 4, D 1.0 NiCo 2 O 4 (D-NiCo 2 O 4 ), D 0.5 NiCo 2 O 4, and D 0.0 NiCo 2 O 4 (D- free NiCo 2 O 4 )) are prepared by a low temperature chemical synthes…
Poly(ethylene dioxythiophene) with functional pendant groups bearing double bonds is synthesized and employed for the fabrication of electroactive hydrogels with advantageous characteristics: covalently cross-linked porous 3D scaffolds with notable swelling ratio, appropriate mechanical properties, electroactivity in…
The history of dynamic straining in stress corrosion cracking studies and the evolution of the slow strain rate test (SSRT) are reviewed. Smooth and notched specimens; the importance of strain rate, electrode potential, and other environmental factors; the evaluation of test results; and comparisons to other technique…
Porous carbon materials have drawn tremendous attention due to its applications in energy storage, gas/water purification, catalyst support, and other important fields. However, producing high-performance carbons via a facile and efficient route is still a big challenge. Here we report the synthesis of microporous car…
Interactions between catalytically active metal particles and reactant gases depend strongly on the particle size, particularly in the subnanometer regime where the addition of just one atom can induce substantial changes in stability, morphology, and reactivity. Here, time-lapse scanning tunneling microscopy (STM) an…
ABSTRACT The Jonscher universal power law for ac conductivity versus frequency ( f = ω /2π) in the dispersion region was tested for a multiwall carbon nanotube/epoxy nanocomposite. The effect of changes in agglomerate morphology on the fitting parameters A and n in the equation σ ac = Aω n was investigated. Changing n…