Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations

It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic modifications at the interface. For example, the interface diffusivity of Cu in Cu/AlN nanomultilayers can be up to two orders of magnitude higher as compared to the bulk, which may promote interfacial premelting of Cu. Extensive ab initio calculations of vacancy formation and migration energies in Cu/AlN nanomultilayers were performed to arrive at the fundamental understanding of such anomalously fast interface diffusion phenomena. It was found that both the metallic Al-terminated interface and the mixed-bonded N-terminated interface promote high atomic interface mobilities by lowering the vacancy formation and vacancy migration energies in the interfacial Cu planes. Moreover, the out-of-plane vacancy migration energies highlights a strong tendency of vacancy segregation toward both interfaces.

Identifier
Source https://archive.materialscloud.org/record/2024.24
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2078
Provenance
Creator Muller, Yann; Antusek, Andrej; Jeurgens, Lars; Turlo, Vladyslav
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering