Materials Literature
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The goal of molecular crystal structure prediction (CSP) is to find all the plausible polymorphs for a given molecule. This requires performing global optimization over a high-dimensional search space. Genetic algorithms (GAs) perform global optimization by starting from an initial population of structures and generat…
The surface structure of Few-Layer Graphene (FLG) epitaxially grown on the C-face of SiC has been investigated by TM-AFM in ambient air and upon interaction with dilute aqueous solutions of bio-organic molecules (l-methionine and dimethyl sulfoxide, DMSO). Before interaction with molecular solutions, we observe nicely…
Layered materials with promising piezoelectric properties identified from a large-scale search of 869 binary and ternary van der Waals layered solids.
We study the electronic transport properties of two-dimensional (2D) fully-hydrogenated borophene (namely, borophane), using density functional theory and non-equilibrium Green's function approaches. Borophane shows a perfect electrical transport anisotropy and is promising for applications. Along the peak- or equival…
Topological metals/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron structures have not been found. Herein, by means of systematic first principles…
The increasing energy demands of modern society require a deep understanding of the properties of energy storage materials, as well as the tuning of their performance. We show that the capacitance of graphene oxide (GO) can be precisely tuned using a simple electrochemical reduction route. In situ resistance measureme…
An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications of electronic devices are closely related to their thermal transport properties. In this work, the strain de…
at room temperature and follows inverse dependency with temperature. With the anticipated superior performance, profound thermoelectric applications can be achieved, particularly in the monolayer black phosphorous system.
We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD) simulations with the Tersoff many-body potential to study their heat transport properties. The Kapitza thermal resistance across individual…
Numerical calculations of surface and volume plasma excitations in silicon-hydrogen nanoclusters in the range Si10-Si60 and Si3H8-Si64H56 (size range 4-13.5 Å) are performed within the GW approximation. Some nanocluster structures were obtained using the evolutionary algorithm, and others were taken from the database.…
The initiation of intergranular corrosion at various types of grain boundaries (GBs) was studied at the nanometer scale on microcrystalline copper in 1 mM HCl aqueous solution. In situ Electrochemical Scanning Tunneling Microscopy (ECSTM) and Electron Back-Scatter Diffraction analysis of the same local microstructural…
Yield stress fluids display complex dynamics, in particular when driven into the transient regime between the solid and the flowing state. Inspired by creep experiments on dense amorphous materials, we implement mesoscale elasto-plastic descriptions to analyze such transient dynamics in athermal systems. Both our mean…
The impact of A and X site substitution on acoustic phonon speeds in hybrid perovskites with ABX <sub>3</sub> stoichiometry is studied.
The influence of the microalloying elements of 34CrNiMo6 steel on the microstructure and mechanical properties is investigated in this paper, especially Al and N. Then, the testing of the tensile strength, yield strength, elongation after breakage, and impact absorbing energy under the different conditions is carried…
Palladium supported on carbon nanoparticles has been obtained on a specially designed ceramic catalyst, obtained by thermal spraying on a copper substrate, starting from Pd/C targets. Solar physical vapor deposition in argon, an environment-friendly and energy-efficient alternative to arc or chemical vapor deposition,…
Loading rate and specimen geometry are critical parameters used in simple compressive tests to determine the strength of earth materials. In this study, cubic and cylindrical unstabilized compacted earth block of different sizes were manufactured and tested in unconfined compression to investigate the size and shape e…
The degree-based topological indices are used to correlate the physical and chemical properties of a molecule with its chemical structure. Boron nanotubular structures are high-interest materials due to the presence of multicenter bonds and have novel electronic properties. These materials have some important issues i…
To improve the borehole sealing effect of coal seam water infusion, especially that of coal seam with low permeability and high rigidity, this study investigated the performance test optimization of two cement-based sealing materials. The borehole sealing effect of this coal seam requires high-pressure water infusion.…
Natural rubber (NR) and epoxidized natural rubber (ENR) vulcanizates reinforced by carbon nanotubes (CNT), conductive carbon black (CCB) and CNT/CCB hybrid filler without and with bis(triethoxysilylpropyl)tetrasulfide (TESPT) silane coupling agent were prepared using an internal mixer and a two-roll mill. Attenuated t…
A new structural material named “steel fiber polymer structural concrete (SFPSC)” with features of both high strength and high toughness was developed by this research group and applied to the bridge superstructures in the hot-wet environments. In order to investigate the fatigue performance and durability of SFPSC un…