Publication

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys

Publications associées (30)

Type-I antiferromagnetic Weyl semimetal InMnTi2

Nicola Marzari, Luca Binci, Davide Grassano

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...

Amer Physical Soc2024

Fair real-time control of energy storage systems in active distribution networks in the presence of uncertainties

Plouton Grammatikos

The thesis explores the issue of fairness in the real-time (RT) control of battery energy storage systems (BESSs) hosted in active distribution networks (ADNs) in the presence of uncertainties by proposing and experimentally validating appropriate control ...

EPFL2024

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

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

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

Chiral Anomaly and Dynamos from Inhomogeneous Chemical Potential Fluctuations

Jennifer Waltraud Schober

In the standard model of particle physics, the chiral anomaly can occur in relativistic plasmas and plays a role in the early Universe, protoneutron stars, heavy-ion collisions, and quantum materials. It gives rise to a magnetic instability if the number d ...

Amer Physical Soc2024

Solute-strengthening in metal alloys with short-range order

William Curtin, Shankha Nag

Recent surging interest in strengthening of High Entropy Alloys (HEAs) with possible chemical ordering motivates the development of new theory. Here, an existing theory for random alloys that accounts for solute-dislocation and solute–solute interactions i ...

2024

Spectral Estimators for High-Dimensional Matrix Inference

Farzad Pourkamali

A key challenge across many disciplines is to extract meaningful information from data which is often obscured by noise. These datasets are typically represented as large matrices. Given the current trend of ever-increasing data volumes, with datasets grow ...

EPFL2024

Composition and Element Distribution Mapping of γ′ and γ" Phases of Inconel 718 by High-Resolution Scanning Transmission Electron Microscopy and X-ray Energy-Dispersive Spectrometry

Philippe Buffat

The main strengthening mechanism for Inconel 718 (IN718), a Ni-based superalloy, is precipitation hardening by gamma ' and gamma '' particles. It is thus essential, for good alloy performance, that precipitates with the desired chemical composition have ad ...

MDPI2024

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Bruce Normand, Xiaoyu Xu, Sheng Xu, Ying Chen, Zeyu Wang, Shuo Li, Weiqiang Yu

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

Amer Physical Soc2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Control of intermetallics in the interface in directed energy deposition of titanium on stainless steel 316L

Di Cui

Application of a single metal or alloy is often restricted by its properties from optimal combination of performance and cost. Therefore, there is a vast need of joining dissimilar metals for various applications in biomedical, aerospace, automobile and ma ...

EPFL2023

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

Origin of the enhanced pseudo-elasticity of additively manufactured Fe-17Mn-5Si-4Ni-10Cr-(V, C) shape memory alloy fabricated by laser powder bed fusion

Christian Leinenbach, Irene Ferretto

This study investigated the origin of the enhanced pseudo-elasticity of additively manufactured vanadium carbide-containing Fe-based shape memory alloys. The aged samples with two different starting microstructures, as-built and solution-treated, showed co ...

Elsevier Science Sa2023

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

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

Fermi energy determination for advanced smearing techniques

Nicola Marzari, Flaviano José Dos Santos

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...

AMER PHYSICAL SOC2023

Room-temperature strength of the interfacial bond between silica inclusions and iron

Andreas Mortensen, Alejandra Inés Slagter, David Hernandez Escobar, Sergio Perosanz Amarillo

The strength of the interface between iron (Fe) and individual spherical silica (SiO2) inclusions of 5 +/- 1 mu m diameter is measured by means of in-situ micro-cantilever bending tests conducted under displacement control within a scanning electron micros ...

Pergamon-Elsevier Science Ltd2023

Higher Order Asymptotics: Applications to Satellite Conjunction and Boundary Problems

Soumaya Elkantassi

Higher-order asymptotics provide accurate approximations for use in parametric statistical modelling. In this thesis, we investigate using higher-order approximations in two-specific settings, with a particular emphasis on the tangent exponential model. ...

EPFL2023