Publications associées à Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Thermal transport of glasses via machine learning driven simulations

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

FLO:RE – A new floor system made of reused reinforced concrete and steel elements

Maléna Bastien Masse, Numa Joy Bertola, Célia Marine Küpfer, Corentin Jean Dominique Fivet

Carefully extracting reinforced concrete (RC) elements from soon-to-be demolished structures and reusing them as load-bearing components is an emerging circular low-carbon alternative to building new structures. As floor construction typically accounts for ...

IABSE2024

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

Short-term behavior of glass fiber-polymer composite bending-active elastica beam under service load application

Thomas Keller, Landolf-Giosef-Anastasios Rhode-Barbarigos, Tara Habibi

Bending-active elastica beam is a structural configuration that is based on the elastic deformation of an initially straight beam. This deformation occurs when horizontal displacements are applied to a sliding support, causing the beam to bend into an arch ...

2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Dislocation Hardening in a New Manufacturing Route of Ferritic Oxide Dispersion-Strengthened Fe-14Cr Cladding Tube

Roland Logé

The microstructure evolution associated with the cold forming sequence of an Fe-14Cr-1W-0.3Ti-0.3Y2O3 grade ferritic stainless steel strengthened by dispersion of nano oxides (ODS) was investigated. The material, initially hot extruded at 1100 degrees C an ...

MDPI2024

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Mathias Dankl

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

EPFL2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

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

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

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

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

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

NBI optimization on SMART and implications for scenario development

Mario Ludovico Podesta, Francesca Maria Poli

The SMall Aspect Ratio Tokamak (SMART) under commissioning at the University of Seville, Spain, aims to explore confinement properties and possible advantages in confinement for compact/spherical tokamaks operating at negative vs. positive triangularity. T ...

Iop Publishing Ltd2024

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

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

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

Microstructure et usinabilité d'alliages de titane béta-métastable

Loïc Favre

Titanium has become in recent years an interesting material in many applications that require a combination of high mechanical properties and low density. It has the peculiarity of undergoing an allotropic transformation at 882°C. Below this temperature, ...

EPFL2023