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Applications of lattice Boltzmann method combined with smoothed profile method for particulate flows: a brief review
Particulate flows occur in various natural and technological settings. Understanding what influences the flow characteristics and how they can be...
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Analysis of Lattice Change in Aged Zr-2.5%Nb CANDU Pressure Tube Material Using a Neutron Diffraction
Zr-2.5%Nb pressure tube material is known to cause in-reactor deformation in the CANDU reactor operating environment. This is because the pressure...
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Calculating High-Pressure PAO4 Viscosity with Equilibrium Molecular Dynamics Simulations
The development of optimized lubricants is hindered by missing knowledge of fluid properties, in particular the viscosity, in the range of extreme...
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Simulation features of atom jumps at constant temperature and under different pressure by the Molecular Dynamics
In our work we discuss features of atomic jump simulation. Then we present a new approach (approach of natural thermostat) that fully takes into...
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Lattice Boltzmann simulation study of anode degradation in solid oxide fuel cells during the initial aging process
For present solid oxide fuel cells (SOFCs), rapid performance degradation is observed in the initial aging process, and the discussion of the...
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Synthesis of far-from-equilibrium materials for extreme environments
The search for materials that meet contemporary engineering challenges requires the exploration of structures only found beyond those achieved...
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Remarkably high tensile strength and lattice thermal conductivity in wide band gap oxidized holey graphene C2O nanosheet
Recently, the synthesis of oxidized holey graphene with the chemical formula C 2 O has been reported (J. Am. Chem. Soc. 2024, 146, 4532). We herein...
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The Effect of the Interface Width on the Exchange Interaction Constant between Ferro- and Antiferromagnets
AbstractIn the approximation of the average spin method, a system of equations for determining the average magnetic moments of atoms at the interface...
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Mechanical Alloying to Achieve Accelerated Formation of Equilibrium Phases in Medium Entropy Alloys
Mechanical alloying (MA) was employed to produce nanocrystalline powders of the promising high thermal-stability soft-magnet medium entropy alloys Fe 30...
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Introducing oxygen vacancies in TiO2 lattice through trivalent iron to enhance the photocatalytic removal of indoor NO
The synthesis of oxygen vacancies (OVs)-modified TiO 2 under mild conditions is attractive. In this work, OVs were easily introduced in TiO 2 lattice...
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Cyclodextin-silica nanomaterials for aromatics removal from aqueous media: kinetic and equilibrium studies
The application of nanotechnologies to remove toxic pollutants from water has been intensified during last decades. Nanomaterials could exhibit a...
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Cu6GeWS8: A Two-Dimensional Quaternary Sulfide with Direct Bandgap and Ultralow Lattice Thermal Conductivity
Two-dimensional (2D) semiconductors are widely regarded as promising contenders for the next generation of optoelectronics and microelectronics,...
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Phase-Field Lattice-Boltzmann Study for α-Mg Dendrite Growth of Mg-5wt%Zn Alloy with Forced Convection
Melt flow can significantly change the transport of heat and solute, dendrite growth. In this work, a phase-field lattice-Boltzmann model was...
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Arrangement of Atoms of Interstitial Impurity in the Crystal Lattice of Iron Austenite and Mechanism of their Diffusion Jump
A model of the arrangement of atoms of interstitial impurity in iron austenite is developed, according to which an introduction of an interstitial...
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Deep insight of unique phase transition behaviors and mechanism in Zr2Co-H isotope system with ultra-low equilibrium pressure
AbstractEfficient capture, safe storage and release of tritium from the international thermonuclear experimental reactor (ITER) reaction exhaust gas...
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A lattice dynamical investigation of the Raman and infrared wavenumbers of Ba2MgTeO6 double-perovskite oxide
The Raman and infrared phonons in the tetragonal structure of double-perovskite Ba 2 MgTeO 6 with space group I4/m have been studied using a short-range...
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Tl-based TlAgX (X = S, Se) monolayers with ultra-low lattice thermal conductivity and high ZT: a first-principles study
Based on first-principles and Boltzmann transport equation, the electronic structure and thermoelectric properties of derivative TlAgX (X = S, Se)...
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Lattice distortion embedded core–shell nanoparticle through epitaxial growth barium titanate shell on the strontium titanate core with enhanced dielectric response
Lattice distortion embedded core–shell SrTiO 3 -BaTiO 3 nanoparticles were synthesized by epitaxially growing BaTiO 3 shell on the SrTiO 3 core. Lattice...
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Crystal Lattice Structure Prediction of Fe-Based Compounds by a Molecular Dynamics Method
Fe-based hard magnetic compounds such as α″-Fe16N2Fe16N2 have been the potential candidates for rare-earth (RE)-free permanent magnets. Fe-based soft...
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The influence of lattice misfit on screw and edge dislocation-controlled solid solution strengthening in Mo-Ti alloys
Mo-Ti alloys form solid solutions over a wide range of compositions, with lattice misfit parameters increasing significantly with titanium content....
