Related papers: Tracking Microstructure of Crystalline Materials: …

The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…

Microstructures, characterized by intricate structures at the microscopic scale, hold the promise of important disruptions in the field of mechanical engineering due to the superior mechanical properties they offer. One fundamental…

Eficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The proliferation of approaches, as well as…

A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. chemical…

Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…

We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…

Accelerating materials development requires quantitative linkages between processing, microstructure, and properties. In this work, we introduce a framework for mapping microstructure onto a low-dimensional material manifold that is…

We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…

Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…

One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network…

Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

Crystallisation is an important phenomenon which facilitates the purification as well as structural and bulk phase material characterisation using crystallographic methods. However, different conditions can lead to a vast set of different…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…

Friction is one of the fundamental issues in physics, mechanics and material science with lots of practical applications. However, the understanding of macroscopic friction phenomena from microscopic aspect is still on the way. In this…

Atom probe tomography (APT) is routinely used for analyzing property-enhancing particles in the nanometer-size range and below, and plays a prominent role in the analysis of solute clusters. However, the question of how well these small…

A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…