Glasses and Aging, A Statistical Mechanics Perspective on

Arceri, Francesco; Landes, François P.; Biroli, Giulio

doi:10.1007/978-1-0716-1454-9_248

Cited by 8 publications

(9 citation statements)

References 438 publications

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“…In contrast, accelerated simulation techniques tend to push systems across energy barriers to accelerate their dynamics, but such accelerated dynamics may not always match the spontaneous dynamics of the atoms [Bauchy et al, 2017, Fullerton and Berthier, 2020, Liu et al, 2019a. As one of the most simple sampling technique, energy-based Monte Carlo (MC) simulations aim to explore the PEL of a glass by performing a series of random "moves" (e.g., by displacing a randomly selected atom) [Allen andTildesley, 2017, Utz et al, 2000] so as to discover lower-energy states in the PEL [Arceri et al, 2020, Vollmayr-Lee et al, 2013, Welch et al, 2013. However, since MC moves do not necessarily reproduce the spontaneous dynamics of a glass as it relaxes toward lower-energy states, it is not guaranteed that the simulated glass matches that formed by experiments [Berthier and Ediger, 2020].…”

Section: Physical-knowledge-based Simulationsmentioning

confidence: 99%

Challenges and opportunities in atomistic simulations of glasses: a review

Liu¹,

Zhao²,

Zhou³

et al. 2022

Comptes Rendus. Géoscience

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Atomistic modeling and simulations have been pivotal in our understanding of the glassy state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms in glasses-which is typically hidden from conventional experiments. Simulations also offer a more economical, faster alternative to systematic experiments to decode composition-property relationships and accelerate the discovery of new glasses with desirable properties and functionalities. However, the atomistic modeling of glasses remains plagued by a series of challenges, e.g., high computational cost, limited accessible timescale, lack of accurate interatomic forcefields, etc. These challenges often result in the existence of discrepancies between simulation and experimental data, thereby limiting the predictive power of atomistic modeling. Here, we review recent accomplishments and remaining challenges facing the atomistic modeling of glasses. We discuss future opportunities offered by the seamless integration of simulations, knowledge, experiments, and machine learning in advancing glass modeling to a new era.Résumé. La modélisation et simulations atomiques ont joué un rôle important pour notre connaissance de l'état vitreux. En effet, la modélisation atomique offre un accès direct à la structure et dynamique des atomes dans les verres -qui n'est typiquement pas accessible par les techniques expérimentales classiques. Les simulations offrent également une alternative économique et rapide aux expériences systématiques pour décoder les relations composition-propriétés et accélérer la découverte de nouveaux verres offrant des propriétés et fonctionnalités de choix. Cependant, la modélisation atomique des verres reste limitée par une série de défis, par exemple, le coût de calcul élevé, l'échelle de temps accessible limitée, le manque de champs de force interatomiques précis, etc. Ces défis induisent souvent l'existence de divergences entre les résultats simulés et expérimentaux, ce qui limite le pouvoir prédictif de la modélisation atomistique. Dans cette contribution, nous passons en revue les

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Section: Physical-knowledge-based Simulationsmentioning

confidence: 99%

Challenges and opportunities in atomistic simulations of glasses: a review

Liu¹,

Zhao²,

Zhou³

et al. 2022

Comptes Rendus. Géoscience

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“…Glass, an amorphous solid with elasticity, has a microscopic structure in which localized particles oscillate around their mean positions of a random lattice [ 1 , 2 , 3 , 4 , 5 , 6 ]. The spatial randomness is self-generated by the particle localization that breaks translational symmetry.…”

Section: Introductionmentioning

confidence: 99%

“…The spatial randomness is self-generated by the particle localization that breaks translational symmetry. A remarkable feature of the random structure is that glass microscopically lacks the long-range order and is similar to liquid in terms of density–density correlations [ 1 , 2 , 3 , 4 , 5 , 6 ]. As a precursor to the random structure of glass, supercooled liquids show heterogeneity over space and time [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 ].…”

Section: Introductionmentioning

confidence: 99%

“…A remarkable feature of the random structure is that glass microscopically lacks the long-range order and is similar to liquid in terms of density–density correlations [ 1 , 2 , 3 , 4 , 5 , 6 ]. As a precursor to the random structure of glass, supercooled liquids show heterogeneity over space and time [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 ]. The dynamical heterogeneity and facilitation [ 4 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 ] emerges on approaching the dynamical transition temperature (

), accompanied by the crossover from relaxational to activated dynamics.…”

Section: Introductionmentioning

confidence: 99%

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Replica Field Theory for a Generalized Franz–Parisi Potential of Inhomogeneous Glassy Systems: New Closure and the Associated Self-Consistent Equation

Frusawa

2024

Entropy

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On approaching the dynamical transition temperature, supercooled liquids show heterogeneity over space and time. Static replica theory investigates the dynamical crossover in terms of the free energy landscape (FEL). Two kinds of static approaches have provided a self-consistent equation for determining this crossover, similar to the mode coupling theory for glassy dynamics. One uses the Morita–Hiroike formalism of the liquid state theory, whereas the other relies on the density functional theory (DFT). Each of the two approaches has advantages in terms of perturbative field theory. Here, we develop a replica field theory that has the benefits from both formulations. We introduce the generalized Franz–Parisi potential to formulate a correlation functional. Considering fluctuations around an inhomogeneous density determined by the Ramakrishnan–Yussouf DFT, we find a new closure as the stability condition of the correlation functional. The closure leads to the self-consistent equation involving the triplet direct correlation function. The present field theory further helps us study the FEL beyond the mean-field approximation.

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“…However, MF theory predicts divergences of the relaxation time that do not occur in real systems, because it does not capture relaxation mechanisms that appear in low dimensions. These are generically called activation, and they are most often pictured as the hopping of energy barriers [4,5]: Since in MF the barriers diverge with the system size N, a simple argument is that activation in MF cannot occur because barriers cannot be hopped [6].…”

Section: Introductionmentioning

confidence: 99%

Competition between energy- and entropy-driven activation in glasses

Carbone

Baity‐Jesi

2022

Phys. Rev. E

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In simplified models of glasses we clarify the existence of two different kinds of coexisting activated dynamics, with one of the two dominating over the other. One is the energy barrier hopping that is typically used to understand activation, and the other, which we call entropic activation, is driven by the scarcity of convenient directions in phase space. When entropic activation dominates, the height of the energy barriers is no longer the primary factor governing the system's slowdown. In our analysis, dominance of one mechanism over the other depends on temperature and the shape of the density of states. We also find that at low temperatures a phase transition between the two kinds of activation can occur. Our observations are used to provide a scenario that can harmonize the facilitation and thermodynamic pictures of the slowdown of glasses into a single description.

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Glasses and Aging, A Statistical Mechanics Perspective on

Cited by 8 publications

References 438 publications

Challenges and opportunities in atomistic simulations of glasses: a review

Challenges and opportunities in atomistic simulations of glasses: a review

Replica Field Theory for a Generalized Franz–Parisi Potential of Inhomogeneous Glassy Systems: New Closure and the Associated Self-Consistent Equation

Competition between energy- and entropy-driven activation in glasses

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