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

Related publications (11)

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

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 ...

2023

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

Christian Leinenbach

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 ...

2023

Molecular simulation on two-dimensional nanoporous material for energy-efficient separation

Mohammad Tohidivahdat

The energy-consumption by the chemical and petrochemical industry in the European Union (EU) accounts for about quarter of its energy footprint. Approximately half of this energy goes toward chemical separation, currently dominated by thermally-driven pro ...

EPFL2023

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

Oleg Yazyev, Kumar Varoon Agrawal, Shaoxian Li, Kristians Cernevics, Luc Sébastien Bondaz, Jian Hao

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 ...

AMER CHEMICAL SOC2023

Cryogenic electron tomography to determine thermodynamic quantities for nanoparticle dispersions

Francesco Stellacci, Quy Ong Khac, Paulo Henrique Jacob Silva, Davide Demurtas, Xufeng Xu, Francesca Olgiati, Anna Murello, Ting Mao

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 ( ...

Royal Society of Chemistry2022

Capillary Effects in Fiber Reinforced Polymer Composite Processing: A Review

Véronique Michaud, Baris Çaglar, Jacobus Gerardus Rudolph Staal, Helena Luisa Teixido Pedarros

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 ...

FRONTIERS MEDIA SA2022

Connector theory for reusing model results to determine materials properties

Marco Vanzini

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 ...

NATURE PORTFOLIO2022

Maximizing friction by liquid flow clogging in confinement

Ignacio Pagonabarraga Mora, Xiaoqi Zhang

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 ...

SPRINGER2022

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

Iurii Timrov

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 ...

AMER CHEMICAL SOC2022

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

Karen Scrivener, Mahsa Bagheri

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 ...

Pergamon-Elsevier Science Ltd2022

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

Karen Scrivener, Franco Alberto Zunino Sommariva

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 ...

SPRINGER2022