Materials Literature
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As a brittle and heterogeneous material, concrete behaves differently under different stress conditions and its bulk strength is loading rate dependent. To a large extent, the varying behavioural properties of concrete can be explained by the mechanical failure processes at a mesoscopic level. The development of a com…
By using variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near a quantum critical point largely reduce the antiferromagnetic (AF) ordered moment and the model not only quantitatively reprod…
Video microscopy is employed to study the melting behaviors of multilayer colloidal crystals composed of diameter-tunable microgel spheres confined between two walls. We systematically explore film thickness effects on the melting process and on the phase behaviors of single crystal and polycrystalline films. Thick fi…
Formamide harmonic and anharmonic frequencies of fundamental vibrations in the gas phase and in several solvents were successfully estimated in the B3LYP Kohn-Sham complete basis set limit (KS CBS). CBS results were obtained by extrapolating a power function (two-parameter formula) to the results calculated with polar…
Abstract Thirty‐three polystyrene (PS)/acrylonitrile‐butadiene‐styrene (ABS) and high impact PS/ABS polymer blends with organoclay and copolymer additives were prepared by melt processing using different mixing sequences in order to test the putative capability of clay to perform a compatibilizing role in polymer blen…
Recently, the use of nanoparticles in Wood Plastic Composites (WPCs) has been considered by researchers. In this study, Multi-Walled Carbon Nanotubes (MWCNTs) were compounded with PVC, wood-flour, and foaming agent in an internal mixer. The wood flour amount was constant at 40 phr. For CNT and chemical foaming agent ,…
Scaffold microstructure is hypothesized to influence physical and mechanical properties of collagen gels, as well as cell function within the matrix. Plastic compression under increasing load was conducted to produce scaffolds with increasing collagen fibrillar densities ranging from 0.3 to above 4.1 wt % with corresp…
Abstract We demonstrate a broadband metamaterial based on nano‐slot antenna on a VO 2 thin film, which transforms itself from transparent to completely extinct over a broad spectrum when the underlying VO 2 thin film makes Mott‐insulator‐to‐metal phase transition. Our structure, long wavelength nano resonators inspire…
Molecular dynamics computer simulations of various symmetrical Lennard-Jones (LJ) models are used to elucidate how the excess volume in dense binary liquids is related to the microscopic interactions between the particles. Both fully miscible systems and systems with a liquid-liquid phase separation are considered by…
We present first-principles calculations of the phase diagram of small clusters composed of Na, Al, and H and determine their decomposition pathways as functions of Na:Al ratio and cluster size up to eight formula units. We consider ionic clusters of AlH 3, NaH, and NaAlH 4 and include as decomposition products metall…
In the present work, CdSe nanocrystals (NCs) synthesized with a trioctylphosphine surface passivation layer were modified using amphiphilic molecules to form a surface bilayer capable of providing stable NCs aqueous solutions. Such modified nanocrystals were used as a test solute in order to analyze new electrophoreti…
Abstract This paper presents the results of a research program to study the effects of metallurgical variables, ethanol-gasoline blends, dissolved oxygen, and inhibitors on the stress corrosion cracking (SCC) of carbon steel in ethanol. The study utilized both slow strain rate (SSR) and fatigue precracked compact tens…
Based on the detailed Mn L(2,3)-edge x-ray resonant scattering results, we report a new complexity in the magnetic order of multiferroic orthomangnites, which has been considered as the simple A-type cycloid order inducing ferroelectricity. The Dzyaloshinskii-Moriya interaction involved in the orthorhombic distortion…
This paper presents computational evidence for the occurrence of diradical mechanism of self-initiation in thermal polymerization of methyl methacrylate. Two self-initiation mechanisms of interest were explored with first-principles density functional theory calculations. Singlet and triplet potential energy surfaces…
A deeper understanding of the effectiveness of adopting devices mounting shape memory alloy (SMA) elements in applications targeted to the mitigation of vibrations is pursued via an experimental approach. During a seismic event, less than 1000 loading-unloading cycles of the alloy are required to mitigate the earthqua…
Bosonic thermal transport through a two-level system is analyzed at temperatures below and comparable to the two-level energy splitting. It is shown that in the low-temperature regime transport is dominated by correlated two-boson processes analogous to electron cotunneling in quantum dots under Coulomb blockade. We p…
A new member of photochromic N,C-chelate organoboron compounds, BMes2(Py-N-Ph-In) ( 1 ), where Mes = mesityl, Py-N-Ph-In = 1-Ph-2-(2-Py)-indolyl, has been synthesized, and its photo-thermal isomerization properties have been investigated. Upon irradiation by UV light (365 nm), compound 1 isomerizes to compound 1a, cha…
In this research, a fundamental study is conducted to identify the materials and develop the processes for producing barrier/bonding composite on Bi 2 Te 3 for high temperature thermoelectric applications. The composite must meet four basic requirements: (a) prevent inter-diffusion between the electrode material, for…
Dynamic analysis of an embedded single-walled carbon nanotube (SWCNT) traversed by a moving nanoparticle, which is modeled as a moving load, is investigated in this study based on the nonlocal Timoshenko beam theory, including transverse shear deformation and rotary inertia. The governing equations and boundary condit…
Existing atomistic simulation techniques to study grain boundary motion are usually limited to either high velocities or temperatures and are difficult to compare to realistic experimental conditions. Here we introduce an adapted simulation method that can access boundary velocities in the experimental range and extra…