Publications associées à Consistent Energy-Based Atomistic/Continuum Coupling For Two-Body Potentials In One And Two Dimensions

Modeling friction and wear using an adaptive discrete-continuum coupling

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

Strong coupling between a microwave photon and a singlet-triplet qubit

Jann Hinnerk Ungerer, Pasquale Scarlino

Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

Nature Portfolio2024

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

Cavity-Mediated Coupling of Terahertz Antiferromagnetic Resonators

Jean-Philippe Ansermet, Marcin Bialek

Coupling of space-separated resonators is interesting for quantum and communication technologies. In this work, we show that antiferromagnetic resonance in separated parallel-plane slabs of hematite (alpha-Fe2O3) couple cooperatively to terahertz electroma ...

American Physical Society (APS)2023

TiCl3-Mediated Reductive Cyclization of Tetrasubstituted Alkenes and Enol Esters Bearing a 2-Nitrophenyl Substituent

Dina Boyarskaya

Indole is one of the most important heterocycles widely present in bioactive natural products, pharmaceuticals, agrochemicals and materials. Being easily accessible, the 2-nitrostyrenes are attractive starting materials for the indole synthesis and the Cad ...

EPFL2023

Long-distance coherent propagation of magnon polarons in a ferroelectric-ferromagnetic heterostructure

Jean-Philippe Ansermet, Haiming Yu, Peng Chen, Song Liu, Jilei Chen, Jianyu Zhang, Jinlong Wang, Yao Zhang

We experimentally demonstrate the coherent propagation of magnon polarons, the hybridized excitations formed by the coupling of spin waves and Rayleigh/Love surface acoustic waves, in a heterostructure consisting of ferroelectric BaTiO3 and ferromagnetic L ...

Amer Physical Soc2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

Machine-learned interatomic potentials: Recent developments and prospective applications

William Curtin

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Springer Heidelberg2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals

Jonas De Jesus Diaz Gomez

Three-dimensional topological semimetals have emerged as strong candidates to probe new fundamental physical phenomena that could be exploited to develop next generation electronics. However, many aspects of their electronic properties remain unclear. Thi ...

EPFL2023

A reduced-order, rotation-based model for thin hard-magnetic plates

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Bastien Freddy Gustave Aymon

We develop a reduced-order model for thin plates made of hard magnetorheological elastomers (hard-MREs), which are composed of hard-magnetic particles embedded in a polymeric matrix. First, we propose a new magnetic potential, as an alternative to an exist ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Warping-Inclusive Kinematic Coupling in Mixed-Dimension Macro Models for Steel Wide Flange Beam Columns

Albano António De Abreu E Presa De Castro E Sousa, Dimitrios Lignos, Alexander Riley Hartloper

A warping-inclusive kinematic coupling method to be used in finite-element analysis of members featuring wide-flange cross sections is proposed in this paper. This coupling method is used in mixed-dimension macromodels that combine continuum and beam-colum ...

2022

Oxidase-Type C-H/C-H Coupling Using an Isoquinoline-Derived Organic Photocatalyst

Xile Hu, Lei Zhang

Oxidase-type oxidation is an attractive strategy in organic synthesis due to the use of O-2 as the terminal oxidant. Organic photocatalysis can effect metal-free oxidase chemistry. Nevertheless, current methods are limited in reaction scope, possibly due t ...

Wiley-VCH Verlag GmbH2022

Rh-catalyzed C-H Bond Heteroarylation with Hypervalent Iodine Reagents and Pd-Catalyzed Tethered Functionalizations of Carbon-Carbon Multiple Bonds

Ashis Kumar Das

Transition metal-catalyzed C-H activation is a powerful tool for the synthesis of organic building blocks, materials, and natural products. Over the last decade, directing-group-assisted metal-catalyzed C-H functionalization has attracted increasing intere ...

EPFL2022

Bragg edge tomography characterization of additively manufactured 316L steel

Christian Leinenbach, Roland Logé, Nikola Kalentics, Efthymios Polatidis, Markus Strobl

In this work we perform a neutron Bragg edge tomography of stainless steel 316L additive manufacturing samples, one as built via standard laser powder bed fusion, and one using the novel three-dimensional (3D) laser shock peening technique. First, we consi ...

AMER PHYSICAL SOC2022

Development of metal-organic frameworks based on N-heterocyclic ligands

Ilia Kochetygov

Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

EPFL2022

Experimental quantification of 3D deformations in sensitive clay during stress-probing

Edward Carlo Giorgio Andò

Unique four-dimensional (4D) deformation data are collected during drained triaxial tests on intact specimens of a natural sensitive clay. This requires the development of a miniature triaxial cell for advanced stress path testing, specifically designed fo ...

ICE PUBLISHING2022

Turbulent transport regimes in the tokamak boundary and operational limits

Paolo Ricci, Maurizio Giacomin

Two-fluid, three-dimensional, flux-driven, global, electromagnetic turbulence simulations carried out by using the GBS (Global Braginskii Solver) code are used to identify the main parameters controlling turbulent transport in the tokamak boundary and to d ...

2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Andrea Grisafi, Max David Veit, Jigyasa Nigam

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022