Ref HAL: hal-02904329_v1
DOI: 10.1073/pnas.2005638117
WoS: WOS:000546772500002
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Ref HAL: tel-02902601_v1
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Résumé:

La compréhension de la structure et du comportement mécanique des matériaux àl’échelle microscopique est cruciale pour la conception de nouveaux produits aux pro-priétés spécifiques. Cette thèse vise à obtenir des informations microscopiques sur lespropriétés, notamment celles de la fracture, des verres d’oxydes qui sont parmi lesmatériaux les plus utilisés au monde. À cette fin, nous utilisons des techniques desimulation atomistique de pointe pour étudier la silice et des silicates de sodium, c’est-à-dire les compositions représentatives pour de nombreux verres d’oxydes. À l’aide desimulations de dynamique moléculaire à grande échelle, la fracture dynamique des ver-res est étudiée de manière approfondie. Nous montrons que les propriétés mécaniquesdes verres sont considérablement plus sensibles au potentiel d’interaction et au pro-tocole de simulation utilisés qu’à leurs propriétés structurelles. La fracture du verrede silice est due aux ruptures de liaisons en pointe de fissure, tandis que la fracturedes verres riches en Na s’accompagne d’une croissance et d’une coalescence des cavités.Nous montrons également que l’origine microscopique du comportement transitoireprésenté par la rigidité des verres en fonction de leur composition se trouve dans ledéplacements atomiques non affines des atomes constituants. On constate que lessurfaces générées suite à la fracture sont considérablement plus rugueuses que les sur-faces formées par fusion et présentent un comportement en loi logarithmique à l’échellenanométrique (≤ 10 nm). En utilisant des simulations premiers principes, les signa-tures vibrationnelles et électroniques de certaines unités structurales, abondantes surla surface du verre, sont identifiées. De plus, l’ionicité et la force de divers types de li-aisons sont extraites à partir de ces simulations. Enfin, nous introduisons une méthodenouvelle pour caractériser la structure des liquides et des verres. Notre analyse montreque ces systèmes ont une structure tridimensionnelle étonnamment ordonnée.

Ref HAL: hal-02880608_v1
Ref Arxiv: 1912.06021
DOI: 10.1103/PhysRevResearch.2.023203
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We numerically study yielding in two-dimensional glasses which are generated with a very wide range of stabilities by swap Monte-Carlo simulations and then slowly deformed at zero temperature. We provide strong numerical evidence that stable glasses yield via a nonequilibrium discontinuous transition in the thermodynamic limit. A critical point separates this brittle yielding from the ductile one observed in less stable glasses. We find that two-dimensional glasses yield similarly to their three-dimensional counterparts but display larger sample-to-sample disorder-induced fluctuations, stronger finite-size effects, and rougher spatial wandering of the observed shear bands. These findings strongly constrain effective theories of yielding.

Ref HAL: hal-02880594_v1
Ref Arxiv: 1910.07238
DOI: 10.1103/PhysRevE.101.052906
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Résumé:

Amorphous packings prepared in the vicinity of the jamming transition play a central role in theoretical studies of the vibrational spectrum of glasses. Two mean-field theories predict that the vibrational density of states $g(\omega)$ obeys a characteristic power law, $g(\omega)\sim\omega^2$, called the non-Debye scaling in the low-frequency region. Numerical studies have however reported that this scaling breaks down at low frequencies, due to finite dimensional effects. In this study, we prepare amorphous packings of up to $128000$ particles in spatial dimensions from $d=3$ to $d=9$ to characterise the range of validity of the non-Debye scaling. Our numerical results suggest that the non-Debye scaling is obeyed down to a frequency that gradually decreases as $d$ increases, and possibly vanishes for large $d$, in agreement with mean-field predictions. We also show that the prestress is an efficient control parameter to quantitatively compare packings across different spatial dimensions.

Ref HAL: hal-02880587_v1
Ref Arxiv: 1911.12951
DOI: 10.1103/PhysRevLett.124.225502
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Résumé:

We perform molecular dynamics simulations to investigate the effect of a glass preparation on its yielding transition under oscillatory shear. We use swap Monte Carlo to investigate a broad range of glass stabilities from poorly annealed to highly stable systems. We observe a qualitative change in the nature of yielding, which evolves from ductile to brittle as glass stability increases. Our results disentangle the relative role of mechanical and thermal annealing on the mechanical properties of amorphous solids, which is relevant for various experimental situations from the rheology of soft materials to fatigue failure in metallic glasses.

Ref HAL: hal-02738157_v1
Ref Arxiv: 1910.11168
DOI: 10.1103/PhysRevLett.124.225901
WoS: 000537199500009
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9 Citations
Résumé:

Amorphous solids exhibit quasi-universal low-temperature anomalies whose origin has been as-cribed to localized tunneling defects. Using an advanced Monte Carlo procedure, we createin silicoglasses spanning from hyperquenched to ultrastable glasses. Using a multidimensional path-finding protocol, we locate tunneling defects with energy splittings smaller than kBTQ, with TQ the temperature below which quantum effects are relevant (TQ≈1 K in most experiments). We find thatas the stability of a glass increases, its energy landscape as well as the manner in which it is probed tend to deplete the density of tunneling defects, as observed in recent experiments. We explore thereal-space nature of tunneling defects, and find that they are mostly localized to a few atoms, butare occasionally dramatically delocalized

Ref HAL: hal-02591059_v1
Ref Arxiv: 1904.07359
DOI: 10.1103/PhysRevLett.124.058001
WoS: 000510750600010
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2 Citations
Résumé:

We show that non-Brownian suspensions of repulsive spheres below jamming display a slow relaxational dynamics with a characteristic time scale that diverges at jamming. This slow time scale is fully encoded in the structure of the unjammed packing and can be readily measured via the vibrational density of states. We show that the corresponding dynamic critical exponent is the same for randomly generated and sheared packings. Our results show that a wide variety of physical situations, from suspension rheology to algorithmic studies of the jamming transition are controlled by a unique diverging timescale, with a universal critical exponent.