Related papers: Ultrastable metallic glasses in silico
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
Glasses are featured with a disordered amorphous structure, being opposite to crystals that are constituted by periodic lattices. In this study we report that the exceptional thermodynamic and kinetic stability of an ultra-stable binary…
The recent experimental fabrication of ultra stable glass films via vapour deposition [Science 315, 353 (2007)] and the observation of front-like response to the annealing of these films [Phys.Rev.Lett. 102, 065503 (2009)], have raised…
We implement a standard Monte Carlo algorithm to study the slow, equilibrium dynamics of a silica melt in a wide temperature regime, from 6100 K down to 2750 K. We find that the average dynamical behaviour of the system is in quantitative…
Motivated by results of the topological theory of glasses accounting for geometric frustration, we develop the simplest possible continuum mechanical model of defect dynamics in metallic glasses that accounts for topological, energetic, and…
Hybrid glasses connect emerging fields of metal-organic frameworks (MOFs) with the glass-formation, amorphization, and melting processes of these structurally diverse and chemically versatile systems. Most zeolites, including MOFs,…
The swap Monte Carlo algorithm combines the translational motion with the exchange of particle species, and is unprecedentedly efficient for some models of glass former. In order to clarify the physics underlying this acceleration, we study…
We address the interesting temperature range of a glass forming system where the mechanical properties are intermediate between those of a liquid and a solid. We employ an efficient Monte-Carlo method to calculate the elastic moduli, and…
We investigate the properties of the glass phase of a recently introduced spin glass model of soft spins subjected to an anharmonic quartic local potential, which serves as a model of low temperature molecular or soft glasses. We solve the…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
Mean field-like approximations (including naive mean field, Bethe and Kikuchi and more general Cluster Variational Methods) are known to stabilize ordered phases at temperatures higher than the thermodynamical transition. For example, in…
Shear localization in slowly-driven bulk metallic glasses (BMGs) is typically accompanied by a sharp drop in the bulk stress response as a signature of the plastic yielding transition. It is also observed that the sharpness of this…
We discuss a rejectionless global optimization technique which, while being technically similar to the recently introduced method of Extremal Optimization, still relies on a physical analogy with a thermalizing system. Our waiting time…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
A Monte Carlo method is used in order to simulate the competition between the molecular relaxation and crystallization times in the formation of a glass. The results show that nucleation is avoided during supercooling and produce…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
Physical vapor deposition can prepare organic glasses with high kinetic stability. When heated, these glassy solids slowly transform into the supercooled liquid in a process known as rejuvenation. In this study, we anneal vapor-deposited…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…