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Oxide interfaces in disarray

Microscope image, bright blue background with bright green oxides

Atomic-scale imaging informs interface models for oxygen defect formation during disordering of oxides used in energy and computing.


Exploration of disorder at material interfaces could lead to better device performance

March 3, 2020
March 3, 2020

The structure of an interface at which two materials meet helps determine the performance of the computers and other devices we use every day. However, understanding and controlling interface disorder at the atomic level is a difficult materials science challenge.

A research team at PNNL and Texas A&M University combined cutting edge imaging and numerical simulations to examine disordering processes in widely used oxide materials. They found that certain oxide interface configurations remain stable in extreme environments, suggesting ways to build better performing, more reliable devices for fuel cells, space-based electronics, and nuclear energy.

Visualizing the disordering process

As reported in Advanced Materials Interfaces (Asymmetric Lattice Disorder Induced at Oxide Interfaces,” DOI: 10.1002/admi.201901944) the team set out to examine interfaces between pyrochlore-like and perovskite oxides, two common classes of functional materials used in energy and computing technologies. While most past work has focused on individual bulk materials, less attention has been paid to interfaces connecting them, as would be the case in a device. In particular, it is not clear how interface features, such as composition, bonding, and possible defects, govern disordering processes.

Funded by PNNL’s Nuclear Process Science Initiative (NPSI), the team employed experimental and theoretical methods to study the interface at different stages of disorder introduced through ion irradiation. They imaged the local structure of the material using high-resolution scanning transmission electron microscopy and convergent beam electron diffraction, which showed that the bulk of the two materials disordered (amorphized) before the interface. After further irradiating the material, they found that a band region near the interface had remained crystalline, while the rest of the structure had become amorphous.

To understand this behavior, the team turned to a technique called electron energy loss spectroscopy, which allowed them to examine the atomic-scale chemistry and defects formed at the interface. Their measurements revealed the presence of substantial amounts of defects called oxygen vacancies, which can greatly affect properties such as magnetism and conductivity. Based on these observations, the team constructed a theoretical model of the interface and explored the effect of different interface configurations on the tendency to form vacancies.

“In our model we are able to systematically vary interface features, such as crystal structure, intermixing, and strain, to see their effect on defect formation. We found that the structure of the materials on both sides of the interface can influence where defects are likely to form first,” explained Steven R. Spurgeon, a PNNL materials scientist. “Our model suggests that by selecting appropriate crystal structures and controlling how they connect, it may be possible to dictate the sequence of defect formation, which would allow us to enhance the properties of these materials.”

The team is exploring other interface structures and chemistries, with an eye toward improving the performance of oxides used in extreme environments.

The study was conducted as part of the NPSI project, “Damage Mechanisms and Defect Formation in Irradiated Model Systems,” led by Spurgeon.

Research Team

Steven Spurgeon (PNNL), Tiffany Kaspar (PNNL), Vaithiyalingam Shutthanandan (Environmental Molecular Sciences Laboratory at PNNL), Jonathan Gigax (Texas A&M), Lin Shao (Texas A&M), Michel Sassi (PNNL).
February 20, 2020
JANUARY 21, 2020
Web Feature

Forensic Proteomics: Beyond DNA Profiling

A new book by PNNL biochemist Erick Merkley details forensic proteomics, a technique that directly analyzes proteins in unknown samples, in pursuit of making proteomics a widespread forensic method when DNA is missing or ambiguous.

STAR Workshop: Terrestrial-Aquatic Research in Coastal Systems

August 9, 2019
August 8, 2019

From September 24–26, 2018, Pacific Northwest National Laboratory hosted a System for Terrestrial–Aquatic Research (STAR) workshop to discuss terrestrial–aquatic interface (TAI) research needs. The purpose of this workshop was to continue discussion initiated at the 2016 Department of Energy (DOE)-Biological and Environmental Research (BER) workshop: Research Priorities to Incorporate Terrestrial–Aquatic Interfaces in Earth System Models. Specifically, this workshop focused on terrestrial–aquatic interfaces near the coastline, which have been identified as a major gap in Earth system models (ESMs) and observational networks, important ecosystems that are vulnerable to disturbances from both the land and sea, as well as hubs for human habitation and commerce.

STAR Workshop Report

PNNL – Pacific Northwest National Laboratory. 2019.  STAR Workshop: Terrestrial-Aquatic Research in Coastal Systems. PNNL-28611, Pacific Northwest National Laboratory, Richland, Washington.

April 15, 2019
JULY 25, 2019
News Release

Containing Hydrogen in a Materials World

Researchers at the Department of Energy’s Pacific Northwest National Laboratory and Sandia National Laboratories have joined forces to reduce costs and improve the reliability of hydrogen fueling stations.
JULY 17, 2019
Web Feature

Keeping First Responders Safe

When two powerful earthquakes rocked southern California earlier this month, officials’ attention focused, understandably, on safety. How many people were injured? Were buildings up to code? How good are we at predicting earthquakes?
JUNE 26, 2019
Web Feature

Tough Materials for Tough Environments

Researchers apply numerical simulations to understand more about a sturdy material and how its basic structure responds to and resists radiation. The outcomes could help guide development of the resilient materials of the future.