Research Highlights

Neural Network Kinetics Method Predicts Atomic Diffusion in Complex Materials IRG-1 researchers, Assistant Professor Penghui Cao of Mechanical and Aerospace Engineering and his student Bin Xing, have developed a groundbreaking Neural Network Kinetics (NNK) method to...

The main achievement of this research is revealing the atomic-scale origin of the low grain-boundary (GB) resistance in air-quenched (Li0.375Sr0.4375)(Ta0.375Nb0.375Zr0.125Hf0.125)O3 (LSTNZH) perovskite solid electrolyte in charge perspective and...

•In IRG-1, Luo, Xin, Rupert, and their students have discovered Ni activated sintering of MoNbTaW guided by a computed grain boundary “phase” (complexion) diagram. •This collaborative study made the first observation of solid-state activated sintering in a...

Grain boundaries often transition between different states, which has important implications for material stability as well as key properties such as strength and fracture resistance.  In this study, atomistic computer models were used to study grain boundary...

•Heat treatment-induced phase transformation enhances the electronic conductivity of grain interior in entropy stabilized oxides (ESOs) by tuning grain defect chemistry, as second phases segregate to the grain boundaries (GBs). •This work demonstrates the potential to...

Understanding phase stability of CoCrNi alloy is necessary to ensure that no detrimental phases form when held for long period of time during the potential application temperature •A long-term annealing at 450 °C for 350 hrs was employed to explore the phase stability...

§Refractory complex concentrated alloy (RCCA) exploration and development has been enabled by plasma arc melting (PAM) §Sources of interstitial impurities and variations in PAM are not well documented Key Findings: §Established understanding of the driving forces for...

Our previous work revealed that the (Co,Cu,Mg,Ni,Zn)1-xNaxO system exhibits an electrically conductive layered grain boundary phase at high-temperature processing conditions (Figure A). This boundary phase is a P2 type NaxCoO2 layered structure that has not been...

Grain boundaries (GB), which can significantly hinder Li-ion transport, are the bottleneck of improving solid electrolytes’ ionic conductivity. The atomic structure and electrostatic characteristics of GBs thus become pivotal areas of study in materials science. In...

By increasing the sintering temperature to 1400 °C, the microstructure and chemical distribution of the HENA is significantly optimized. (Fig.1a-b, d-e) By introducing additive Zr into the HENA (sintered at 1400 °C), the microstructure and the compositional...

To design improved conductive and bio-compatible nanowires,we aim to understand their electronic structure and electron transfer mechanism, focusing on structure-property relationships. Over the last year, these calculations: •Elucidated the relationship between...

Certain peptides self-assemble fibers that exhibit long-range charge transport. Thermal fluctuations have been implicated as important in this emergent property.1 We adapted our interpretable machine learning (ML) platform2 to understand how thermal fluctuations...

Natural conductive wires from bacteria are one-dimensional chains of cytochromes – heme containing proteins. To mimic their structure and make synthetic conductive wires, we design heme binding peptide bundles to use as building blocks of self-assembling wires:...

•We introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. •The framework is grounded on efficient on-lattice structure and chemistry...

Electrohydrodynamic (EHD) flow, an electrokinetic phenomenon resulting from an applied oscillatory potential in solution, drives lateral assembly of plasmonic nanoparticles (NP) in response to an electric field gradient on an electrode-liquid interface. •Results...

This paper reports: •Kinetically trapped self-assembly of a compartmentalized network of liquid droplets from small-molecule precursors •Liquid-liquid phase separation accompanied by silanol hydrolysis, condensation, and zwitterionic self-association •Hierarchical...

1174 CSH-equivalents (70 % & 100 % converted to CSSC) are cylindrically restrained (Fig. 1) Radius (r) = 27 Å, as informed by Cryo-EM measurements (Patterson group) The composition of the 70% conversion system is informed by previously published...

The Anton Paar AFM  is a compact system with a large sample stage that enables users to detect surface topography down to atomic steps. This AFM not only provides basic surface imaging in both contact tapping mode and contact mode but also several advanced modes...

The realization of hybrid chiral and non-reciprocal excitations necessitates the development of new atomically-precise chiral solid state crystals and the understanding of the fundamental optical/electronic states that arise from the resulting structures Developed the...

Synthetic active materials are designed to mimic complex biological materials such as microtubules. Here, we studied a chemically driven active material using cryo electron microscopy which allowed us to see the structures these materials form at very high resolution....