Publications related to Description of the capacity degradation mechanism in LaNi5-based alloy electrodes

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux, Arslan Mazitov

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

Sophia Haussener, Etienne Boutin

Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

2024

First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

Anirudh Raju Natarajan

Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...

Pergamon-Elsevier Science Ltd2024

Design for demise applied to spacecraft structural panels and experiments for ClearSpace One platform

Alexandre Achille Looten

With growing awareness of the vulnerability of the near-Earth space region and the anticipated surge in satellite objects, efforts are underway to assess and implement various mitigation strategies. These aim to minimize the impact of space activities and ...

EPFL2024

Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

Roberto Cestaro

This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...

EPFL2024

Micromechanics of oxide inclusions in ferrous alloys

Alejandra Inés Slagter

Oxide inclusions are inevitably present in steel as a direct consequence of the steelmaking process; as a result, a cubic centimetre of modern steel will generally contain about a million of these hard and brittle micrometre-sized ceramic particles. Inclus ...

EPFL2023

Liquid metal infiltration of silicon based alloys into porous carbonaceous materials Part-III: Experimental verification of conversion products and infiltration depth by infiltration of Si-Zr alloy into mixed SiC/ graphite preforms

Ludger Weber, Alberto Ortona, Manoj Kondibhau Naikade, Caroline Hain, Annapaola Parrilli

Porous carbonaceous preforms, made from graphite and silicon carbide (SiC) powders, with varying graphite powder mass fractions and particle sizes, were infiltrated at 1500 degrees C and 1700 degrees C by Si-8 at. pct Zr alloy to produce dense Si-Zr-SiC co ...

ELSEVIER SCI LTD2023

Crystalline or amorphous? A critical evaluation of phenomenological phase selection rules

Johann Michler, Ashish Sharma, Caroline Hain

In this work, we reviewed the available phase selection rules comprising atomic size and topological aspects, entropies, enthalpies, melting points, valence and itinerant electron concentrations, as well as electronegativity, and validated them using a car ...

ELSEVIER SCI LTD2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

The influence of lattice misfit on screw and edge dislocation-controlled solid solution strengthening in Mo-Ti alloys

William Curtin, Carolina Baruffi, You Rao

Mo-Ti alloys form solid solutions over a wide range of compositions, with lattice misfit parameters increasing significantly with titanium content. This indicates a strong increase in the critical stress for edge dislocation motion. Here, we probe the tran ...

SPRINGERNATURE2023

Metal Catalysts for the Electrochemical Reduction of CO2

Cedric David Koolen

The world by and large has adopted the The Paris Agreement, which commits any signing party to cut greenhouse emissions drastically and prevent global heating above 2 °C beyond pre-industrial levels. For this ambitious goal to be met, ratifying states need ...

EPFL2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Insights into Electrocatalyst Transformations Studied in Real Time with Electrochemical Liquid-Phase Transmission Electron Microscopy

Vasiliki Tileli, Tzu-Hsien Shen, Robin Pierre Alain Girod

The value of operando and in situ characterization methodologies for understanding electrochemical systems under operation can be inferred from the upsurge of studies that have reported mechanistic insights into electrocatalytic processes based on such mea ...

Amer Chemical Soc2023

Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling

Sophia Haussener, Shuo Liu, Etienne Boutin, Evan Fair Johnson

Electrochemical conversion of CO2 to fuels and valuable products is one pathway to reduce CO2 emissions. Electrolyzers using gas diffusion electrodes (GDEs) show much higher current densities than aqueous phase electrolyzers, yet models for multi-physical ...

2023

Neural Network Potentials for Age Hardening Aluminum Alloys

Daniel John Gilles Marchand

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

EPFL2022

A Low-Temperature Annealing Method for Alloy Nanostructures and Metasurfaces: Unlocking a Novel Degree of Freedom

Christian Santschi, Olivier Martin, Debdatta Ray, Jeonghyeon Kim, Hsiang-Chu Wang

The material and exact shape of a nanostructure determine its optical response, which is especially strong for plasmonic metals. Unfortunately, only a few plasmonic metals are available, which limits the spectral range where these strong optical effects ca ...

Wiley-V C H Verlag Gmbh2022

Liquid metal infiltration of silicon based alloys into porous carbonaceous materials. Part II: Experimental verification of modelling approaches by infiltration of Si-Zr alloy into idealized microchannels

Ludger Weber, Giovanni Bianchi, Alberto Ortona, Manoj Kondibhau Naikade, Caroline Hain

In this work, the mechanisms leading to the pore closure in reactive melt infiltration (RMI) of carbon by pure silicon and a near eutectic Si-8 at-pct Zr alloy at 1500 and 1700 degrees C under vacuum were studied. Various geometrical configurations of micr ...

ELSEVIER SCI LTD2022

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

Design guidelines for next-generation sodium-nickel-chloride batteries

Daniel Alexander Landmann

Sodium-nickel-chloride batteries have a proven track record for backup power applications, but also show great potential for large-scale stationary electricity storage currently dominated by lithium-ion batteries. While lithium-ion cells rely on critical c ...

EPFL2022

Micro-addition of Fe in highly alloyed Cu-Ti alloys to improve both formability and strength

Cyril Cayron, Roland Logé, Baptiste Thomas Jean Rouxel

Cu-Be alloys provide excellent electrical and mechanical properties, but present serious health hazards during manufacturing. Among alternative alloys, the Cu-Ti system has the highest yield strength; however, Ti cannot be easily solutionized at concentrat ...

ELSEVIER SCI LTD2022