Related papers: Communication: Modeling layered mosaic perovskite …
Controlled micro- to meso-scale porosity is a common materials design goal with possible applications ranging from molecular gas adsorption to particle size selective permeability or solubility. Here, we use inverse methods of statistical…
We propose an algorithm for the computational homogenization of locally periodic hyperelastic structures undergoing large deformations due to external quasi-static loading. The algorithm performs clustering of macroscopic deformations into…
Hyperuniform materials, characterized by anomalously suppressed long-wavelength density fluctuations, exhibit unique optical and photonic properties distinct from both crystalline and random media. While most prior studies have focused on…
Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…
During directional solidification of the solvent in a colloidal suspension, the colloidal particles segregate from the growing solid, forming high-particle-density regions with structure on a hierarchy of length scales ranging from that of…
Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. We present here an efficient Fourier-space based…
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,…
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 rational design of novel polymers with tailored material properties has been a long-standing challenge in the field due to the large number of possible polymer design variables. To accelerate this design process, there is a critical…
Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a…
Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices,…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic…
Low-dimensional metal halide perovskites provide exciting opportunities to fabricate new semiconductor materials. Semiconductor technology relies on electronic heterojunctions, and cost-efficient and flexible approaches to realize…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
The unique aspect of the hybrid perovskites is their tunability, allowing to engineer the bandgap via substitution. From application viewpoint, this allows creation of the tandem cells between perovskites and silicon, or two or more…
We present a new multi-layer peeling technique to cluster points in a metric space. A well-known non-parametric objective is to embed the metric space into a simpler structured metric space such as a line (i.e., Linear Arrangement) or a…
Efficient particle sorting in microfluidic systems is vital for advancements in biomedical diagnostics and industrial applications. This study numerically investigates particle migration and passive sorting in symmetric serpentine…
Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of…
Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic structure-driven properties. In ABX3 halide perovskites, localized…