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Solving Inverse Problems for Process-Structure Linkages Using Asynchronous Parallel Bayesian Optimization
Process-structureProcess-structure linkage is one of the most important topics in materials science due to the fact that virtually all information...
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An important role of Ba2+, Sr2+, Mg2+, and Zn2+ in the radiation attenuation performance of CFCBPC bioactive glasses
Bioactive glasses are a part of biomaterials that became an essential in medical applications such as bone repair, bioactive coverings in orthopedic,...
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Simulation of the Deposition of Thin-Film Materials Used in the Manufacturing of Devices with Miniaturized Circuits
AbstractThe influence of various factors on the surface structure of thin films using the magnetron sputtering technique is explored using Monte...
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Towards accurate prediction of configurational disorder properties in materials using graph neural networks
The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound...
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Mechanism of substrate-induced anisotropic growth of monolayer WS2 by kinetic Monte Carlo simulations
Controlled anisotropic growth of two-dimensional materials provides an approach for the synthesis of large single crystals and nanoribbons, which are...
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Synthesis and Characterization of New Macromolecular Epoxy Resin as an Effective Corrosion Inhibitor for C38 Steel in 1 M HCl Medium: Electrochemical Insights, Surface Morphological and Computational Approaches
Many efforts have been made recently to develop solutions to corrosion problems. The current study was focused on synthesizing a new epoxy compound...
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An Approach for the Microstructure-Sensitive Simulation of Shear-Induced Deformation and Recrystallization in Al–Si Alloys
Al alloys are known to experience extensive grain refinement during shear-assisted processing techniques, an effect driven by dynamic dislocation...
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Volume of Fluid Method: A Brief Review
Understanding and predicting multiphase flows is of great relevance due to the ubiquitous nature of such flows in both nature and in many industrial...
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Substrate angle-induced fully c-axis orientation of AlN films deposited by off-normal DC sputtering method
AbstractA highly c -axis-oriented aluminum nitride (AlN) thin film with smooth and crack-free surface was fabricated by an off-normal direct current...
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Unravelling crystal growth of nanoparticles
Crystal growth from nanoscale constituents is a ubiquitous phenomenon in biology, geology and materials science. Numerous studies have focused on...
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Tungsten Sputtering Yields by Light Impurities of Plasma
Abstract —Calculations of the tungsten sputtering yields (the divertor material in the ITER tokamak) by He, Be, N, and O—impurity atoms in the...
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A novel concept of photosynthetic soft membranes: a numerical study
We focus on a novel concept of photosynthetic soft membranes, possibly able to allow the conversion of solar energy and carbon dioxide (CO
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Advanced Monte Carlo Simulations for Ion-Channeling Studies of Complex Defects in Crystals
This chapter describes the most important features of computational software called ‘McChasy’, which is a Monte Carlo (MC) simulation code developed...
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Simulation Analysis of the Neutral and Charged Intermediate Species Produced in the Triboplasma Using the PIC/MCC Method
Triboplasma should be one of the main causes of the tribochemical reactions. In this report the distributions and intensities of the neutral and...
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Bayesian Estimation of the Fatigue Failure Probability
AbstractAn a prior estimate of the probability of fatigue failure of a structural component of a technical system is obtained using statistical Monte...
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Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential
Many-body perturbation theory methods, such as the G 0 W 0 approximation, are able to accurately predict quasiparticle (QP) properties of several...
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Accelerated Phase-Field Simulations for Static and Dynamic Recrystallization
Due to rapid advances in computational power, various numerical methods have become feasible for simulating complex microstructure evolution...
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Computer Simulations
Computer simulation is now one of the most useful techniques for building up the energetically stable chain conformations and chain packing...
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Lithium magnesium borosilicate glass: the impact of alternate do** with nano copper oxide and nano hematite on its structural, optical, and nuclear radiation shielding characteristics
This study established a new glass system for nuclear radiation shielding based on lithium magnesium borosilicate glass doped with different weights...
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Exploratory Experiments Supported by Modeling Approaches for TGEEA New Epoxy Resin as a Contemporary Anti-corrosion Material for C38 Steel in 1.0 M HCl
This work evaluates the anticorrosion behavior of a new epoxy resin, i.e., Triglycidyl Ether Ethylamine (TGEEA) for C38 steel in 1.0 M HCl was...
