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Monte Carlo Method for Electronic and Phononic Transport in Nanostructured Thermoelectric Materials
Given a certain material, in order to understand electronic transport in its nanostructured or highly disordered forms, one needs to move beyond the...
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Molecular Dynamics Simulation of the Diffusion of a Copper Atom on Graphene
AbstractThe results of studying the effect of geometric and thermodynamic parameters of thermal evaporation and copper deposition on graphene lying...
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Anomaly Detection in Materials Digital Twins with Multiscale ICME for Additive Manufacturing
Detecting anomaly in fatigue and fracture experimental materials science is an interesting yet challenging topic. The reasons are threefold. First,...
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Study of Magnetocaloric Effect, Electronic and Magnetic Properties of Perovskite Ferrites
In our research, we employed the linear augmented plane wave method based on density functional theory (DFT) in conjunction with Monte Carlo...
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The Kinetics of Chemical Vapor Infiltration of Pyrolytic Carbon from Propylene Using a Model Array of Capillaries
A well-defined substrate with an array of capillaries was infiltrated at a temperature of 1223 K, a pressure of 40 kPa and a residence time of...
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Modeling and Simulation of Structure, Thermodynamics, and Transport of Fluids in Molecular Confinements
The theoretical understanding of the properties of molecular confined fluids is crucial for many applications in science and technology, which reach...
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Atomistic simulations of diffusive phase transformations with non-conservative point defects
AbstractMost of the phase transformations modifying the microstructure, thereby the materials properties, are controlled by the diffusion of atoms....
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Sensitivity Analysis of Process Parameters of Warm Spraying Process Based on Response Surface Method
Warm spraying technology is a new type of low-temperature coating preparation technology based on the high-velocity oxygen fuel (HVOF) thermal...
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An Integrated Simulation of Multiple-Pass U-10Mo Alloy Hot Rolling and Static Recrystallization
To achieve a desired microstructure and minimize the thickness variation in rolled foils, researchers must understand the effects of foil fabrication...
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Thermoluminescence glow curve analysis and kinetic parameters evaluation of different ions co-doped Ca12Al14O33 nanophosphor after γ-irradiation
In this paper, different ions incorporated Ca 12 Al 14 O 33 nanophosphors, labeled as C 0.5Ti-0.5La A, C 0.1La-0.03Cu A, C 0.2Cr-0.08Eu A and C 0.2Cr-0.07Ce A...
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Thermal Stability and Mechanical Properties of Cu-Nb Nanocomposite Thin Films
Nanostructured Cu-Nb thin films with composition ranging from Cu 72 Nb 28 to Cu 62 Nb 38 were prepared by hybrid modulated pulsed power magnetron...
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A Process-Structure-Property Simulation Framework for Quantifying Uncertainty in Additive Manufacturing: Application to Fatigue in Ti-6Al-4V
Metal additive manufacturing (AM) processes produce heterogeneous microstructures, leading to significant uncertainty in mechanical behavior....
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Enhanced Corrosion Inhibition of Mild Steel in HCl Solution by Novel Anthraquinone Derivative: Comprehensive Experimental and Theoretical Investigations
Organic inhibitors are valuable tools for preventing the corrosion of metals. Consequently, the effectiveness of...
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On the Equilibrium Configurations of Charged Ions in Planar Systems with Circular Symmetry
Abstract —The problem of finding equilibrium configurations of similarly charged particles (ions) induced by external electrostatic fields in planar...
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Ethane dehydrogenation over the g-C3N4 supported metal single-atom catalysts to enhance reactivity and coking-resistance ability
Ethane dehydrogenation (EDH) to produce ethylene requires high operating temperature to achieve satisfactory ethylene yield, however, this process...
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Experimental and Theoretical Approach of Evaluating Chitosan Ferulic Acid Amide as an Effective Corrosion Inhibitor
Phenolic acid grafted chitosan has widespread drug delivery applications, as bio adsorbent, packing material, etc., due to its excellent antioxidant...
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Atomic-scale insights into damage produced by swift heavy ions in polyethylene
We describe the formation of swift heavy ion tracks in polyethylene (PE) by combining the Monte Carlo code TREKIS, which models electronic excitation...
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Molecular Simulation of Methane Adsorption in Different Micro Porous Activated Carbons at Different Temperatures
We employed the previously developed micro porous activated carbon models of different pore sizes ranges of 9–11 Å, 10–12 Å, and 13–16 Å that were...
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Structural characteristics and sodium penetration behaviors in anthracite cathodes: a combination study using Monte Carlo and molecular dynamics simulations
In aluminum electrolysis, sodium penetration into carbon cathodes is considered as the main cause of cell failure and efficiency loss, but the...
