Quantitative Insights into O2 Binding to Pt-M Surfaces

8/7/2024 | Hendrik Heinz (University of Colorado Boulder)

We introduced polarizable potentials for metals to accurately reproduce induced charges upon an applied voltage, complete surface/water interfacial properties, and binding of ligands on the 1 to 1000 nm scale. The calculations are a million times faster and partly more accurate than DFT methods (manuscript under review in Nat. Comm.).

High-performance ORR Catalysts

8/7/2024 | Yu Huang (UCLA)

We have developed a class of highly active and ultra-stable catalysts for oxygen reduction reactions (ORR), by doping the composition of Pt3Ni surface layers with various transition metals (M). Mo-Pt3Ni/C demonstrated ~4 times higher activity than the undoped Pt3Ni/C, and nearly two orders magnitude higher activity than commercial Pt/C, while at the time exhibiting ultra-stability that greatly outperform bothPt3Ni/C and Pt/C.

Design of Nanoalloys in 3D Atomic Resolution

8/6/2024 | Hendrik Heinz (University of Colorado Boulder) Yu Huang (UCLA)

The mechanism of selective peptide recognition of Pt nanocrystals and peptide-directed growth into specific shapes has been explained using large-scale molecular dynamics simulation and experiment.

Rapid Identification of Novel Compound Metals for Interconnect Applications

8/2/2024 | F. H. da Jornada (Stanford)

Here, a multi-objective search is developed, combined with first-principles calculations, to rapidly screen over 15,000 materials and discover new interconnect candidates. The approach is validated on one of the identified candidates, CoPt, using both ab initio and experimental transport studies, showcasing its potential to supplant Ru and Cu for future local interconnects.

Au Nanopillar Array Prepared by Selective Etching of Au-Sr3Al2O6 Vertically Aligned Nanocomposite Thin Films

6/24/2024 | Haiyan Wang (Purdue University)

These findings provide a novel strategy for tailoring the Au nanostructures and their optical properties while demonstrating on-chip integration for advanced optical device applications.

Melting temperature of silicate T/EBCs

6/5/2024 | Elizabeth Opila, University of Virginia

Rare-earth silicates are the current standard material for use as environmental barrier coatings for SiC-based ceramic matrix composites as hot-section components in gas-turbine engines. Expanding the design space to all available rare-earth elements to facilitate optimizing functionality requires an understanding of systematic trends in RE2Si2O7 properties. In this work, we combine first-principles calculations with experimental measurements of Young’s modulus, coefficient of thermal expansion, and thermal conductivity for a range of different RE2Si2O7 compositions and phases.

Transient Phase Formation within Rare-Earth Disilicates

6/5/2024 | Elizabeth Opila, University of Virginia

A transient triclinic crystal phase is identified during the crystallization of multi-component rare-earth disilicates. This transient phase has a density that is approximately 10% higher than that of the final monoclinic phase. This is critically significant in use of these materials in coating applications as the initial crystallization will result in large thermal stresses owing to this phase transformation.

Octopus-inspired Adhesive Skins for Intelligent and Rapidly Switchable Underwater Adhesion

5/30/2024 | Michael Bartlett (Virginia Tech.)

The octopus couples controllable adhesives with intricately embedded sensing, processing, and control to manipulate underwater objects. Current synthetic adhesive–based manipulators are typically manually operated without sensing or control and can be slow to activate and release adhesion, which limits system-level manipulation. Here, we couple switchable, octopus-inspired adhesives with embedded sensing, processing, and control for robust underwater manipulation.

Deep Learning Accelerated Design of Mechanically Efficient Architected Materials

5/30/2024 | Grace Gu (U. CA – Berkeley)

Lattice structures are known to have high performance-to-weight ratios because of their highly efficient material distribution in a given volume. However, their inherently large void fraction leads to low mechanical properties compared to the base material, high anisotropy, and brittleness. Most works to date have focused on modifying the spatial arrangement of beam elements to overcome these limitations, but only simple beam geometries are adopted due to the infinitely large design space associated with probing and varying beam shapes. Herein, we present an approach to enhance the elastic modulus, strength, and toughness of lattice structures with minimal tradeoffs by optimizing the shape of beam elements for a suite of lattice structures.

Data-mining our Way to Better Nanoparticle Structures

5/28/2024 | Simon Billinge (Columbia University)

Crystallography has given us the positions of atoms in crystals for 100 years, but nano-particles require a radical rethink in approach. They form interesting non-space-filling structures that we want to synthesize and control for advanced devices, but how to accurately determine the 3D atomic arrangements?

Research Highlights