Related papers: Machine learning determination of atomic dynamics …
Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…
The requirement that packings of hard particles, arguably the simplest structural glass, cannot be compressed by rearranging their network of contacts is shown to yield a new constraint on their microscopic structure. This constraint takes…
Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
When dense granular gases are continuously excited under microgravity conditions, spatial inhomogeneities of the particle number density can emerge. A significant share of particles may collect in strongly overpopulated regions, called…
The Random First Order Transition (RFOT) theory of glasses provides a unified framework for explaining the observed correlations of the kinetic and thermodynamic behaviors of glass-forming liquids having a wide variety of chemical…
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…
To study materials phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels, are necessary. Attempts to do this in the static regime (i.e. zero temperature) have already been…
Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…
Recent grain growth experiments have revealed that the same type of grain boundary can have very different mobilities depending on its local microstructure. In this work, we use molecular dynamics simulations to quantify uncertainty in the…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
Atom density profile arising in the atomic beam after passing through the one or two microfabricated structures (MS) is considered. Two limiting cases the beam with large and small angular divergence are considered. An equivalence of the…
We investigate numerically the identification of relevant structural features that contribute to the dynamical heterogeneity in a model glass-forming liquid. By employing the recently proposed information imbalance technique, we select…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
A systematic investigation is presented of grain boundaries and grain boundary networks in two dimensional flexible membranes with crystalline order. An isolated grain boundary undergoes a buckling transition at a critical value of the…
Plastic rearrangements play a crucial role in the characterization of soft-glassy materials, such as emulsions and foams. Based on numerical simulations of soft-glassy systems, we study the dynamics of plastic rearrangements at the…
Equations for the transformed volume fraction of a spherical particle with nucleation on its surface, both nonisothermal and isothermal, are derived in the framework of Kolmogorov method adapted for this problem. Characteristic parameters…
Changes in the extent of local concavity along with changes in surface roughness of binding sites of proteins have long been considered as useful markers to identify functional sites of proteins. However, an algorithm that describes the…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…