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We present a novel machine learning based surrogate modeling method for predicting spatially resolved 3D microstructure evolution of polycrystalline materials under uniaxial tensile loading. Our approach is orders of magnitude faster than…
We study the ground-state phases of a two-dimensional dipolar supersolid subjected to external periodic confinement by numerically solving the extended Gross--Pitaevskii equation. Focusing on a regime in which the unconfined system forms an…
The iron chalcogenides FeSe and FeS are superconductors composed of two-dimensional sheets held together by van der Waals interactions, which makes them prime candidates for the intercalation of various guest species. We review the…
Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…
Understanding and predicting microstructure evolution is fundamental to materials science, as it governs the resulting properties and performance of materials. Traditional simulation methods, such as phase-field models, offer high-fidelity…
Predicting and directing polymorphic transformations is a critical challenge in zeolite synthesis. Although interzeolite transformations enable selective crystallization, their design lacks predictions to connect framework similarity and…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
Computational solid mechanics has become an indispensable approach in engineering, and numerical investigation of fracture in composites is essential as composites are widely used in structural applications. Crack evolution in composites is…
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…
The world of 2D materials is rapidly expanding with new discoveries of stackable and twistable layered systems composed of lattices of different symmetries, orbital character, and structural motifs. Often, however, it is not clear a priori…
A model predicting the structure of repulsive, spherically symmetric, monodisperse particles confined between two walls is presented. We study the buckling transition of a single flat layer as the double layer state develops. Experimental…
New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials that are…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Structural investigations by means of transmission electron microscopy (TEM) on KFexSe2 with 1.5 \leq x \leq 1.8 have revealed a rich variety of microstructure phenomena, the KFe1.5Se2 crystal often shows a superstructure modulation along…
Two-dimensional iron-chalcogenide intercalates display a remarkable correlation of the interlayer spacing with the enhancement of the superconducting critical temperature ($T_c$). In this work, synchrotron x-ray absorption ($XAS$, at Fe and…
Self-assembled monolayers of microparticles encoding Archimedean and non-regular tessellations promise unprecedented structure-property relationships for a wide spectrum of applications in fields ranging from optoelectronics to surface…
Atomically thin, two-dimensional (2D) indium selenide (InSe) has attracted considerable attention due to large tunability in the band gap (from 1.4 to 2.6 eV) and high carrier mobility. The intriguingly high dependence of band gap on layer…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Natural materials often feature a combination of soft and stiff phases, arranged to achieve excellent mechanical properties, such as high strength and toughness. Many natural materials have even independently evolved to have similar…