Publications associées à Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si-SiO2 interfaces

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

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

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Bootstrapping smooth conformal defects in Chern-Simons-matter theories

Amit Sever, Barak Gabai

The expectation value of a smooth conformal line defect in a CFT is a conformal invariant functional of its path in space-time. For example, in large N holographic theories, these fundamental observables are dual to the open-string partition function in Ad ...

Springer Nature2024

From defect to effect: controlling electronic transport in chevron graphene nanoribbons

Oleg Yazyev, Kristians Cernevics

While bottom-up synthesis allows for precise control over the properties of graphene nanoribbons (GNRs), the use of certain precursor molecules can result in edge defects, such as missing benzene rings that resemble a 'bite'. We investigate the adverse eff ...

IOP Publishing Ltd2023

Modulating the Surface Properties of Lithium Niobate Nanoparticles by Multifunctional Coatings Using Water-in-Oil Microemulsions

Sandrine Gerber, Adrian Stefan Gheata, Manon Inès Noëlla Wittwer, Alessandra Spada

Inorganic nanoparticles (NPs) have emerged as promising tools in biomedical applications, owing to their inherent physicochemical properties and their ease of functionalization. In all potential applications, the surface functionalization strategy is a key ...

2023

Anomalous topological waves in strongly amorphous scattering networks

Romain Christophe Rémy Fleury, Pierre Delplace, Zhechen Zhang

Topological insulators are crystalline materials that have revolutionized our ability to control wave transport. They provide us with unidirectional channels that are immune to obstacles, defects, or local disorder and can even survive some random deformat ...

2023

Micromechanics of oxide inclusions in ferrous alloys

Alejandra Inés Slagter

Oxide inclusions are inevitably present in steel as a direct consequence of the steelmaking process; as a result, a cubic centimetre of modern steel will generally contain about a million of these hard and brittle micrometre-sized ceramic particles. Inclus ...

EPFL2023

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Klaus Kern, Shai Mangel, Alessio Scavuzzo, Tobias Wollandt

Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

AMER CHEMICAL SOC2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Amit Sharma, Laszlo Pethö, Xavier Maeder

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Shaoxian Li

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

EPFL2023

Effect of different ions on dissolution rates of silica and feldspars at high pH

Karen Scrivener, Barbara Lothenbach, Mahsa Bagheri, Mahdieh Shakoorioskooie

The dissolution kinetics of silica-containing minerals in aggregates influences strongly the process of ASR in concrete. In this paper, the effect of different ions on the dissolution rates of SiO2 (amorphous and quartz) and feldspars at high pH values was ...

Pergamon-Elsevier Science Ltd2022

Abnormal temperature dependent elastic properties of fused silica irradiated by ultrafast lasers

Yves Bellouard, Pieter Vlugter

Materials with thermal-invariant elastic properties are of interest for resonant device frequency and dimensional stability of precision devices. Here, we demonstrate that the temperature coefficient of elasticity (TCE) of amorphous silica can be locally r ...

2022

Strong silicon oxide inclusions in iron

Andreas Mortensen, Léa Deillon, Alejandra Inés Slagter, Joris Pierre Everaerts

Oxide inclusions are ubiquitous in steel and are known to affect, generally in a negative sense, the mechanical performance of steel products. Micromechanical properties of those phases are therefore important, yet they have remained largely unexplored. We ...

2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Jean-Baptiste Leran, Mahdi Zamani, Maria Chiara Spadaro, Simon Robert Escobar Steinvall, Santhanu Panikar Ramanandan, Rajrupa Paul, Diego Armando Sandoval Salaiza, Mirjana Dimitrievska, Mischa Samuel Flór

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

2022

Concrete cancer : characterization of Alkali Silica Reaction early stage products by electron microscopy

Solène Anne-Lise Albinski

Concrete deterioration is a natural process, which has to be carefully monitored over a the service life of a structure. The Alkali-Silica Reaction (ASR) is a slow-process degradation, which devel-ops over decades and is therefore difficult to predict. Sin ...

EPFL2022

Light emission properties of mechanical exfoliation induced extended defects in hexagonal boron nitride flakes

Anna Fontcuberta i Morral, Nicolas Tappy

Recently, hexagonal boron nitride (hBN) has become an interesting platform for quantum optics due to its peculiar defect-related luminescence properties. Concomitantly, hBN was established as the ideal insulating support for realizing 2D materials devices, ...

IOP Publishing Ltd2022

Prediction of crack nucleation and propagation in porous ceramics using the phase-field approach

Arata Nakajo

The relevance of the phase-field approach to simulate the fracture in porous ceramics has been investigated. For this purpose, the conditions for the crack initiation using the phase-field model have been compared to the theoretical predictions of the coup ...

ELSEVIER2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Defects in III-N LEDs: experimental identification and impact on electro-optical characteristics

Jean-François Carlin, Nicolas Grandjean, Mauro Mosca, Camille Haller

III-N light-emitting-diodes (LEDs) are subject of intense investigations, thanks to their high efficiency and great reliability. The quality of the semiconductor material has a significant impact on the electro-optical performance of LEDs: for this reason, ...

SPIE-INT SOC OPTICAL ENGINEERING2022