Atomistic Simulation of Y-Doped alpha-Alumina Interfaces

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A low-temperature prismatic slip instability in Mg understood using machine learning potentials

William Curtin, Xin Liu, Binglun Yin

Prismatic slip in magnesium at temperatures T

PERGAMON-ELSEVIER SCIENCE LTD2023

Sinter-Resistant Nickel Catalyst for Lignin Hydrogenolysis Achieved by Liquid Phase Atomic Layer Deposition of Alumina

Jeremy Luterbacher, Songlan Sun, Farzaneh Talebkeikhah

Lignin hydrogenolysis is a key step in the sustainable production of renewable bio-based chemicals and fuels. Heterogeneous metal catalysts have led to high yields but they rapidly deactivate, notably due to nanoparticle sintering and carbonaceous deposit ...

2023

Morphology and Transport Characterization of Catalyst Layers for CO2 Reduction

Sophia Haussener, Francesca Lorenzutti

Gas diffusion electrodes (GDEs) help to reduce transport limitations in devices for electrochemical CO2 reduction. Homogenized modeling of such devices requires input of morphological characteristics and effective transport properties of the porous structu ...

2023

Effect of Y2O3 dispersoids on microstructure and creep properties of Hastelloy X processed by laser powder-bed fusion

Christian Leinenbach

Laser powder bed fusion (LPBF) was used to consolidate powders of a Ni-Cr-Fe-Mo alloy (Hastelloy X) blended with 1 wt% Y2O3 nanometric powders. The nearly-dense, crack-free specimens, with and without oxide dispersion strengthening (ODS), exhibit high-aspe ...

ELSEVIER2022

Processability, microstructure and precipitation of a Zr-modified 2618 aluminium alloy fabricated by laser powder bed fusion

Christian Leinenbach, Xavier Maeder

Additive manufacturing offers the opportunity to produce complex geometries from novel alloys with improved properties. Adapting conventional alloys to the process-specific properties can facilitate rapid implementation of these materials in industrial pra ...

2022

Three-dimensional in situ imaging of single-grain growth in polycrystalline In2O3:Zr films

Quentin Thomas Jeangros, Monica Morales Masis, Michael Elias Stückelberger

Understanding grain morphology and kinetics of solid-phase crystallization is important for controlling the functional properties of polycrystalline materials. Here, in situ coherent X-ray diffraction imaging and transmission electron microscopy elucidate ...

SPRINGERNATURE2022

The concept of axial weak twins

Cyril Cayron

It is generally assumed that the parent-twin interface is a fully invariant plane. The calculations of the rational interfaces of the type I twins and irrational interfaces of the type II twins are based on this hypothesis. Recently, some asymmetric facets ...

PERGAMON-ELSEVIER SCIENCE LTD2022

A lattice Boltzmann model for self-diffusiophoretic particles near and at liquid-liquid interfaces

Ignacio Pagonabarraga Mora

We introduce a novel mesoscopic computational model based on a multiphase-multicomponent lattice Boltzmann method for the simulation of self-phoretic particles in the presence of liquid-liquid interfaces. Our model features fully resolved solvent hydrodyna ...

AIP Publishing2022

Revealing Morphology Evolution of Lithium Dendrites by Large-Scale Simulation Based on Machine Learning Force Field

Mouyi Weng

Solving the dendrite growth problem is critical for the development of lithium metal anode for high-capacity batteries. In this work, a machine learning force field model in combination with a self-consistent continuum solvation model is used to simulate t ...

WILEY-V C H VERLAG GMBH2022

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Philip Robin Loche

Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...

AIP Publishing2022

Theory of spontaneous grain boundary roughening in high entropy alloys

William Curtin, Carolina Baruffi

High Entropy Alloys (HEAs) are a new broad class of near-random solid solution alloys that can possess some impressive mechanical and physical properties including high stability against grain growth (i.e. low grain boundary (GB) mobility). Here, it is sho ...

PERGAMON-ELSEVIER SCIENCE LTD2022