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Ni-based superalloys have been the subject of enormous usage in scenarios where the loading is heavy and often occurs at elevated temperatures. The strengthening mechanisms that come into play within the metallic lattice have been studied…
When coherent light interacts with an ordered lattice whose periodicity is comparable to its wavelength, constructive interference produces a diffraction pattern as in crystallography, where x-rays are employed to reveal atomic structures.…
Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Complexions are phase-like interfacial features that can influence a wide variety of properties, but the ability to predict which material systems can sustain these features remains limited. Amorphous complexions are of particular interest…
Thin magnetic films with Dzyaloshinskii-Moriya interactions are known to host skyrmion crystals, which typically have a hexagonal lattice structure. We investigate skyrmion-lattice configurations in synthetic antiferromagnets, i.e., a…
The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space.…
Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
Advanced nanodevices require high-precision machining of thin films using ultrafast lasers. However, thin-film fabrications cause variations in microstructure, crystallographic orientation, and residual stresses owing to coating conditions…
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…
We study microstructure formation in two nonconvex singularly-perturbed variational problems from materials science, one modeling austenite-martensite interfaces in shape-memory alloys, the other one slip structures in the plastic…
The structural complexity of metamaterials is limitless, although in practice, most designs comprise periodic architectures which lead to materials with spatially homogeneous features. More advanced tasks, arising in e.g. soft robotics,…
In this study, we develop a conditional diffusion model that proposes the optimal process parameters and predicts the microstructure for the desired mechanical properties. In materials development, it is costly to try many samples with…
Metamaterials, synthetic materials with customized properties, have emerged as a promising field due to advancements in additive manufacturing. These materials derive unique mechanical properties from their internal lattice structures,…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
Two-dimensional (2D) materials are suitable hosts for the intercalation of extrinsic guest ions such as Li+, Na+ and K+ as the interlayer coupling is weak. This allows ion intercalation engineering of 2D materials, which may be a key to…
Metamaterials benefit from unique architected patterns to achieve lightweight with exceptional mechanical properties inaccessible to conventional materials. Typical mechanical metamaterials are inspired by crystal-like lattice structures,…
In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Metal intercalation into layered topological insulator materials such as the binary chalcogenide Bi2X3 (X=Te or Se) has yielded novel two-dimensional electron-gas physics, phase transitions to superconductivity, as well as interesting…