Machine learning for metallurgy III: A neural network potential for Al-Mg-Si

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The present study investigates the microstructural evolution, tribological properties, and corrosion behavior of hybrid metal matrix composites reinforced by a combination of graphite (Gr) and zirconia (ZrO2) particles fabricated by Friction Stir Processin ...

In this study, TC-PRISMA was employed to simulate the precipitation (number density and radius) of an FeMnSi-based shape memory alloy (FeMnSi-SMA), with a chemical composition of Fe-17Mn-5Si-10Cr-4Ni-1(V, C) (wt%), during one-step and two-step aging proces ...

Controlling the size of single-digit pores, such as those in graphene, with an & Aring; resolution has been challenging due to the limited understanding of pore evolution at the atomic scale. The controlled oxidation of graphene has led to & Aring;-scale p ...

Here we present a method to extract thermodynamic quantities for nanoparticle dispersions in solvents. The method is based on the study of tomograms obtained from cryogenic electron tomography (cryoET). The approach is demonstrated for gold nanoparticles ( ...

Capillarity plays a crucial role in many natural and engineered systems, ranging from nutrient delivery in plants to functional textiles for wear comfort or thermal heat pipes for heat dissipation. Unlike nano- or microfluidic systems with well-defined por ...

The success of Density Functional Theory (DFT) is partly due to that of simple approximations, such as the Local Density Approximation (LDA), which uses results of a model, the homogeneous electron gas, to simulate exchange-correlation effects in real mate ...

In the nanoscale regime, flow behaviors for liquids show qualitative deviations from bulk expectations. In this work, we reveal by molecular dynamics simulations that plug flow down to nanoscale induces molecular friction that leads to a new flow structure ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

The dissolution kinetics of silica-containing minerals in aggregates influences strongly the process of ASR in concrete. In this paper, the effect of different ions on the dissolution rates of SiO2 (amorphous and quartz) and feldspars at high pH values was ...

Valorisation of locally available clays for producing blended cements is crucial for a widespread adoption of sustainable binders incorporating these materials. In some places, clays can be intermixed with small amounts of iron sulfides, which could eventu ...

Machine learning for metallurgy III: A neural network potential for Al-Mg-Si

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Corrosion behavior and tribological-microstructural characterization of Al/ZrO2-Gr hybrid composite fabricated via Friction Stir Processing

Simulation and experimental characterization of VC precipitation and recovery stress formation in an FeMnSi-based shape memory alloy

Selective Photonic Gasification of Strained Oxygen Clusters on Graphene for Tuning Pore Size in the Å Regime

Cryogenic electron tomography to determine thermodynamic quantities for nanoparticle dispersions

Capillary Effects in Fiber Reinforced Polymer Composite Processing: A Review

Connector theory for reusing model results to determine materials properties

Maximizing friction by liquid flow clogging in confinement

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Effect of different ions on dissolution rates of silica and feldspars at high pH

Oxidation of pyrite (FeS2) and troilite (FeS) impurities in kaolinitic clays after calcination