Related papers: Ultrastable metallic glasses in silico
A new Monte Carlo algorithm for 2-dimensional spin glasses is presented. The use of clusters makes possible global updates and leads to a gain in speed of several orders of magnitude. As an example, we study the 2-dimensional +/-J…
We use a standard Monte-Carlo algorithm to study the slow dynamics of a binary Lennard-Jones glass-forming mixture at low temperature. We find that Monte-Carlo is by far the most efficient way to simulate a stochastic dynamics since…
Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…
An empirical potential that has been widely used to perform molecular dynamics studies on the fracture behavior of FeP metallic glasses is shown to exhibit spinodal decomposition in the composition range commonly studied. The phosphorous…
In recent years, the possibility of algorithmically preparing ultra-stable glasses (UG), i.e., states that lie very deep in the potential energy landscape, has considerably expanded our understanding of the glassy state. In this work, we…
We report results from Monte Carlo simulations of the two- and three-dimensional gauge glass at low temperature using parallel tempering Monte Carlo. In two dimensions, we find strong evidence for a zero-temperature transition. By means of…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
Using a distinguishable-particle lattice model based on void-induced dynamics, we successfully reproduce the well-known linear relation between heat capacity and temperature at very low temperatures. The heat capacity is dominated by…
We simulate crystallization and melting with local Monte Carlo (LMC), event-chain Monte Carlo (ECMC), and with event-driven molecular dynamics (EDMD) in systems with up to one million three-dimensional hard spheres. We illustrate that our…
The correlations of the free-energy landscape of mean-field spin glasses at different temperatures are investigated, concentrating on models with a first order freezing transition. Using a ``potential function'' we follow the metastable…
Motivated by the concept of geometrical frustration, we introduce a class of statistical mechanics lattice models for the glass transition. Monte Carlo simulations in three dimensions show that they display a dynamical glass transition…
There exists a variety of theories of the glass transition and many more numerical models. But because the models need built-in complexity to prevent crystallization, comparisons with theory can be difficult. We study the dynamics of a…
Recent work on the zero temperature phases and phase transitions of strongly random electronic system is reviewed. The transition between the spin glass and quantum paramagnet is examined, for both metallic and insulating systems. Insight…
In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to…
In this paper, we introduce a dynamical Monte Carlo algorithm for spin models in which the number of the spins fluctuates from zero to a given number by addition and deletion of spins with a probabilistic rule. Such simulations are realized…
We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…
Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and…
When a liquid is cooled below its melting temperature, if crystallization is avoided, it forms a glass. This phenomenon, called glass transition, is characterized by a marked increase of viscosity, about 14 orders of magnitude, in a narrow…
Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…