Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session R37: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films
8:00 AM–11:00 AM,
Thursday, March 18, 2021
Sponsoring Units: GMAG DMP DCOMP
Chair: Vlad Pribiag, University of Minnesota
Abstract: R37.00013 : Exploring the interplay between electronic doping, magnetism, and Ni diffusion in NiO from first principles.*
10:48 AM–11:00 AM
James M Rondinelli
NiO and NiO solid solutions are typically the first passivating oxides to form during the corrosion of Ni-rich alloys. Ni diffusion from the alloy interface, through the oxide, to the exposed surface is the rate-limiting kinetic process for continued oxidation. From first principles, we calculate the effects of magnetic order and electronic doping on the minimum energy diffusion pathways. We elucidate the origin of the diffusion barrier dependencies by assessing changes in the defect states and chemical bonding along the diffusion paths. Our work highlights the complexity of diffusion in even structural simply but strongly correlated oxides with practical recommendations for corrosion resistance that may be transferable to diffusion-mediated redox processes in energy storage materials.
This work was supported by the Office of Naval Research (ONR) under MURI Grant No. N000014-16-12280.
The American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics.
1 Physics Ellipse, College Park, MD 20740-3844
Editorial Office 1 Research Road, Ridge, NY 11961-2701 (631) 591-4000
Office of Public Affairs 529 14th St NW, Suite 1050, Washington, D.C. 20045-2001 (202) 662-8700