Related papers: Ultrastable metallic glasses in silico

The physics of the glass transition and amorphous materials continues to attract the attention of a wide research community after decades of effort. Supercooled liquids and glasses have been studied numerically since the advent of molecular…

Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…

It was recently discovered that SWAP, a Monte Carlo algorithm that involves the exchange of pairs of particles of differing diameters, can dramatically accelerate the equilibration of simulated supercooled liquids in regimes where the…

Using two extremely different models of glass formers in two and three dimensions we demonstrate how to encode the subtle changes in the geometric rearrangement of particles during the scenario of the glass transition. We construct a…

Understanding and controlling physical aging, i.e. the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic…

Quantitative understanding of the fracture toughness of metallic glasses, including the associated ductile-to-brittle transitions, is not yet available. Here we use a simple model of plastic deformation in glasses, coupled to an advanced…

Structural glasses prepared by bulk quenching a liquid melt universally exhibit puzzling low-energy excitations commonly known as the ``two-level systems'' (TLSs). Recent studies indicate that ultrastable glassy films made by vapor…

In this paper we present a dynamical Monte Carlo algorithm which is applicable to systems satisfying a clustering condition: during the dynamical evolution the system is mostly trapped in deep local minima (as happens in glasses, pinning…

Using a non-local Monte Carlo algorithm, we study the aging of a fragile glass, being able to follow it up to equilibibrium down to 0.89 Tmc (Tmc is the Mode-Coupling temperature) and up to unprecedentedly large waiting times at lower…

A major challenge in simulating glassy systems is the ability to generate configurations that may be found in equilibrium at sufficiently low temperatures, in order to probe static and dynamic behaviour close to the glass transition. A…

Glasses encode the memory of any thermo-mechanical treatment applied to them. This ability is associated to the existence of a myriad of metastable amorphous states which can be probed through different experimental pathways. It is usually…

We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…

Much of the progress achieved in understanding plasticity and failure in amorphous solids had been achieved using experiments and simulations in which the materials were loaded using strain control. There is paucity of results under stress…

An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well…

Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…

Unlike crystals, glasses age or devitrify over time, reflecting their non-equilibrium nature. This lack of stability is a serious issue in many industrial applications. Here, we show by numerical simulations that the devitrification of…

We review an scenario for the non-equilibrium dynamics of glassy systems that has been motivated by the exact solution of simple models. This approach allows one to set on firmer grounds well-known phenomenological theories. The old ideas…

We study the thermodynamic and dynamic phase transitions in two-dimensional polydisperse hard disks using Monte Carlo methods. A conventional local Monte Carlo algorithm allows us to observe a dynamic liquid-glass transition at a density,…

A recent breakthrough in glass science has been the synthesis of ultrastable glasses via physical vapor deposition techniques. These samples display enhanced thermodynamic, kinetic and mechanical stability, with important implications for…

We introduce an algorithm to systematically improve the efficiency of parallel tempering Monte Carlo simulations by optimizing the simulated temperature set. Our approach is closely related to a recently introduced adaptive algorithm that…