Publications associées à Molecular Dynamics Simulations of Helium Atoms Clustering in bcc Iron

Publications associées (31)

Ultrahigh-quality-factor micro- and nanomechanical resonators using dissipation dilution

Tobias Kippenberg, Nils Johan Engelsen, Alberto Beccari

Mechanical resonators are widely used in sensors, transducers and optomechanical systems, where mechanical dissipation sets the ultimate limit to performance. Over the past 15 years, the quality factors in strained mechanical resonators have increased by f ...

Nature Portfolio2024

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

White dwarfs as a probe of exceptionally light QCD axions

Stefan Stelzl

We study the effects of exceptionally light QCD axions on the stellar configuration of white dwarfs. At finite baryon density, the nonderivative coupling of the axion to nucleons displaces the axion from its invacuum minimum, which implies a reduction of t ...

American Physical Society2024

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

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

Hidden Gems on a Ring: Infant Massive Clusters and Their Formation Timeline Unveiled by ALMA, HST, and JWST in NGC 3351

Robin Gopala Tress

We use 0.1 '' observations from the Atacama Large Millimeter Array (ALMA), Hubble Space Telescope (HST), and JWST to study young massive clusters (YMCs) in their embedded "infant" phase across the central starburst ring in NGC 3351. Our new ALMA data revea ...

Iop Publishing Ltd2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

A novel fatigue life prediction methodology based on energy dissipation in viscoelastic materials, synergistic effects of stress level, stress ratio, and temperature

Thomas Keller, Lulu Liu, Abdolvahid Movahedirad

This work introduces a new methodology to predict the fatigue life of viscoelastic materials by considering the creep effect on fatigue behavior under the concurrent effects of stress level, stress ratio, and temperature. The model established based on the ...

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

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

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

CLASSY. VIII. Exploring the Source of Ionization with UV Interstellar Medium Diagnostics in Local High-z Analogs

Adèle Marie Françoise Plat

In the current JWST era, rest-frame UV spectra play a crucial role in enhancing our understanding of the interstellar medium (ISM) and stellar properties of the first galaxies in the epoch of reionization (z > 6). Here, we compare well-known and reliable o ...

Iop Publishing Ltd2024

COSMOS-Web: Intrinsically Luminous z ≳ 10 Galaxy Candidates Test Early Stellar Mass Assembly

Michaela Hirschmann

We report the discovery of 15 exceptionally luminous 10 less than or similar to z less than or similar to 14 candidate galaxies discovered in the first 0.28 deg(2) of JWST/NIRCam imaging from the COSMOS-Web survey. These sources span rest-frame UV magnitud ...

Iop Publishing Ltd2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Paolo Pegolo

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

A Cavity-Microscope for Quantum Simulations with Locally-Controllable All-to-All Interactions

Nick Jacob Sauerwein

This thesis presents the development, construction, and benchmark of an experimental platform that combines cold fermionic 6Li atoms with locally controllable light-matter interactions. To enable local control, a new device, the cavity-microscope, was crea ...

EPFL2024

The Complete CEERS Early Universe Galaxy Sample: A Surprisingly Slow Evolution of the Space Density of Bright Galaxies at z ∼ 8.5-14.5

Michaela Hirschmann

We present a sample of 88 candidate z similar to 8.5-14.5 galaxies selected from the completed NIRCam imaging from the Cosmic Evolution Early Release Science survey. These data cover similar to 90 arcmin2 (10 NIRCam pointings) in six broadband imaging filt ...

Iop Publishing Ltd2024

Extremely Red Galaxies at z=5-9 with MIRI and NIRSpec: Dusty Galaxies or Obscured Active Galactic Nuclei?

Michaela Hirschmann

We study a new population of extremely red objects (EROs) recently discovered by the James Webb Space Telescope (JWST) based on their NIRCam colors F277W - F444W > 1.5 mag. We find 37 EROs in the Cosmic Evolution Early Release Science Survey (CEERS) field ...

Iop Publishing Ltd2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

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

Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures

Duncan Thomas Lindsay Alexander, Bernat Mundet

Most perovskite oxides belong to the Pbnm space group, composed of an anisotropic unit cell, A-site antipolar displacements, and oxygen octahedral tilts. Mapping the orientation of the orthorhombic unit cell in epitaxial heterostructures that consist of at ...

Aip Publishing2024

Higher-order moments of the elliptic flow distribution in PbPb collisions at √sNN=5.02 TeV

Jian Wang, Matthias Finger, Qian Wang, Yiming Li, João Miguel das Neves Duarte, Matthias Wolf, Varun Sharma, Yi Zhang, Tian Cheng, Yixing Chen, Alexis Kalogeropoulos, Ioannis Papadopoulos, Hua Zhang, Siyuan Wang, Xin Chen, Michele Bianco, Sebastiana Gianì, Sun Hee Kim, Davide Di Croce, Jian Zhao, Rakesh Chawla, Jan Steggemann, Konstantin Androsov, Anna Mascellani, Federica Legger, Matteo Galli, Gabriele Grosso

The hydrodynamic flow-like behavior of charged hadrons in high-energy lead-lead collisions is studied through multiparticle correlations. The elliptic anisotropy values based on different orders of multiparticle cumulants, v(2){2k}, are measured up to the ...

Springer Nature2024