相关论文: The symmetry-adapted configurational ensemble appr…
In alloy thermodynamics, stochastically disordered state (SDS), where each lattice point is stochastically occupied by constituents according to given composition, is typically referred to investigating physical properties for homogeneously…
Generating irreducible site-occupancy configurations by taking advantage of crystal symmetry is a ubiquitous method for accelerating of disordered structure prediction, which plays an important role in condensed matter physics and material…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
Configurational entropy (CE) and configurational complexity (CC) are recently popularized information theoretic measures used to study the stability of solitons. This paper examines their behavior for 2D and 3D lattice Ising Models, where…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
A thermodynamic model based on the law of mass action is used to calculate concentrations of elementary point defects and to determine site preferences of solute atoms in ordered alloys. Combinations of lattice vacancies, antisite atoms and…
A microscopic statistical model of a quantum solid is developed, where inside a crystalline lattice there can exist regions of disorder, such as dislocation networks or grain boundaries. The cores of these regions of disorder are allowed…
The use of the isoconfigurational ensemble to explore structure-dynamic correlations in supercooled liquids is examined. The statistical error of the dynamic propensity and its spatial distribution are determined. The authors present the…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
Ultracold atoms in optical lattices offer a unique platform for investigating disorder-driven phenomena. While static disordered site potentials have been explored in a number of optical lattice experiments, a more general control over…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical reactions, or protein folding. In all these phenomena, the…
Spatiotemporal chaotic systems are difficult to characterize in a model-free manner because of their high dimensionality, strong nonlinearity, and sensitivity to initial conditions. Coupled map lattices, as a representative class of…
Topological defects play a fundamental role in the investigation of symmetries in quantum field theories. For conformal field theories in two space-time dimensions, it is possible to construct these defects using lattice models allowing…
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining…
We study the effect of site occupation on the description of quantum spin systems at finite temperature and mean-field level. We impose each lattice site to be occupied by a single electron. This is realized by means of a specific…
Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…