相关论文: Chemical-motif characterization of short-range ord…

Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known…

A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…

To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for…

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…

Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…

Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for…

In solids, chemical short-range order (CSRO) refers to the self-organisation of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties of…

Short-range ordering (SRO) tendency for disordered alloys is considered as competition between chemical ordering and geometric (mainly, difference in atomic radius for constituents) effects. Especially for multicomponent (including the…

Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…

In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster…

In multicomponent lattice problems, e.g., in alloys, and at crystalline surfaces and interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and thermodynamic phase behavior. These correlations emerge from…

Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for materials science and condensed matter physics. In this work,…

Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…

The chemical short-range order (CSRO) in the crystalline materials influences the properties and its effect is particularly important in the context of the multicomponent materials. We propose a scheme for CSRO parameter or…

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…

Machine learning models for functional materials design require precise and informative representations of material systems. Common representations encode atomic composition and bonding but often do not include local coordination…

Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…

Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…

Of current importance for alloy design is controlling chemical ordering through processing routes to optimize an alloy's mechanical properties for a desired application. However, characterization of chemical ordering remains an ongoing…