Related papers: Simulation of structural phase transitions by meta…
We optimize a numerical time-stabilization routine for the phase-field crystal (PFC) models of solidification. By numerical experiments, we showcase that our approach can improve the accuracy of underlying time integration schemes by a few…
A phenomenological theory has been proposed for the diffusionless structural phase transitions in crystalline solids here. It has been found that for BaTiO3 single crystal, both the phase transitions and the crystal structures can be…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…
A new method for identifying crystalline phases in X-ray diffraction data has been proposed, which is especially useful for the study of multiphase materials (more than eight - ten phases) with a relatively low content (less than 1 - 3…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
An algorithm for Monte Carlo simulations is proposed in which the parameter controlling the strength of the transition becomes a dynamical variable and in which efficient transitions are achieved by cluster steps. It allows to avoid the…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
We propose the powerful integration of the Hybrid Monte Carlo (hybridMC) algorithm and Well-Tempered Metadynamics. This new algorithm, hybridMC-MetaD, enhances the flexibility and applicability of metadynamics by allowing for the…
The detection of phase transitions is a fundamental challenge in condensed matter physics, traditionally addressed through analytical methods and direct numerical simulations. In recent years, machine learning techniques have emerged as…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
We propose simple methods for multivariate diffusion bridge simulation, which plays a fundamental role in simulation-based likelihood and Bayesian inference for stochastic differential equations. By a novel application of classical coupling…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
Time crystals are nonequilibrium phases of matter characterized by the emergence of temporal ordering, in which an interacting many-body system develops robust structure in its time evolution that is not trivially dictated by the external…
Liquid crystals have attracted enormous interest because of the variety of their phases and richness of their application. The interplay of general physical symmetries and specific molecular features generates a myriad of different…
The concepts of probability, statistics and stochastic theory are being successfully used in structural engineering. Markov Chain modelling is a simple stochastic process model that has found its application in both describing stochastic…
The topological invariants of a periodic system can be used to define the topological phase of each band and determine the existence of topological interface states within a certain bandgap. Here, we propose a scheme based on the full phase…
Existing Genetic Algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved Genetic Algorithm (GA) is introduced herein which…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…