Yann Muller¹, Andrej Antusek², Lars Jeurgens³, Vladyslav Turlo^1*

1 Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland

2 Slovak University of Technology in Bratislava, ATRI, Faculty of Materials Science and Technology, J. Bottu 25, 917 24 Trnava, Slovak Republic

3 Empa - Swiss Federal Laboratories for Materials Science and Technology, Dubendorf, Switzerland

* Corresponding authors emails: vladyslav.turlo@empa.ch

DOI10.24435/materialscloud:kd-m4 [version v1]

Publication date: Feb 08, 2024

How to cite this record

Yann Muller, Andrej Antusek, Lars Jeurgens, Vladyslav Turlo, Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations, Materials Cloud Archive 2024.24 (2024), https://doi.org/10.24435/materialscloud:kd-m4

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
data.zip MD5md5:82e2ed445831c3cb98cc800546299420	9.7 GiB	The data is provided for ab initio calculations of vacancy formation energies and migration barriers in the Cu/AlN nano-multilayers. For each subfolder, the separate README files are provided.

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External references

Keywords

nanomultilayers metal-ceramic interfaces vacancy-driven diffusion ab initio MARVEL/DD1