Publications associées à Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential

Solute-strengthening in metal alloys with short-range order

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

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

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Claudia Cancellieri, Pandula Manura Liyanage, Giacomo Lorenzin

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Elsevier2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

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

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Tatiana Pieloni, Nicolas Frank Mounet, Christophe Emmanuel R. Lannoy

The Schottky monitors of the Large Hadron Collider (LHC) can be used for non-invasive beam diagnostics to estimate various bunch characteristics, such as tune, chromaticity, bunch profile or synchrotron frequency distribution. However, collective effects, ...

Iop Publishing Ltd2024

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Achille Mauri

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Amer Physical Soc2024

Garment Recovery with Shape and Deformation Priors

Pascal Fua, Benoît Alain René Guillard, Ren Li, Corentin Camille Marius Dumery

While modeling people wearing tight-fitting clothing has made great strides in recent years, loose-fitting clothing remains a challenge. We propose a method that delivers realistic garment models from real-world images, regardless of garment shape or defor ...

2024

Verification of the Fourier-enhanced 3D finite element Poisson solver of the gyrokinetic full-f code PICLS

Stephan Brunner, Laurent Villard, Alberto Bottino, Moahan Murugappan

We introduce and derive the Fourier -enhanced 3D electrostatic field solver of the gyrokinetic full -f PIC code PICLS. The solver makes use of a Fourier representation in one periodic direction of the domain to make the solving of the system easily paralle ...

Elsevier2024

Stability of the Faber-Krahn inequality for the short-time Fourier transform

Joao Pedro Gonçalves Ramos

We prove a sharp quantitative version of the Faber–Krahn inequality for the short-time Fourier transform (STFT). To do so, we consider a deficit which measures by how much the STFT of a function fails to be optimally concentrated on an arbitrary set of pos ...

Springer Heidelberg2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

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

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

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

William Curtin, Xin Liu, Binglun Yin, Tao Liu

Prismatic slip in magnesium at temperatures T

PERGAMON-ELSEVIER SCIENCE LTD2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

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

Lattice Green's function method for Atomistic/Continuum coupling

Ankit Gupta

Metal plasticity is an inherently multiscale phenomenon due to the complex long-range field of atomistic dislocations that are the primary mechanism for plastic deformation in metals. Atomistic/Continuum (A/C) coupling methods are computationally efficient ...

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

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