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Investigation of interfaces in Mg/Nb multilayer thin films
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Document Title
Investigation of interfaces in Mg/Nb multilayer thin films
Author
Junkaew A., Ham B., Zhang X., Arróyave R.
Name from Authors Collection
Affiliations
NANOTEC, National Science and Technology Development Agency (NSTDA), 111 Thailand Science Park, Thanon Phahonyothin, Tambon Khlong Nueng, Amphoe Khlong Luang, Pathum Thani 12120, Thailand; Department of Materials Science and Engineering, Texas AandM University, College Station, TX 77843-3003, United States; Department of Mechanical Engineering, Texas AandM University, College Station, TX 77843-3123, United States
Type
Article
Source Title
Computational Materials Science
ISSN
09270256
Year
2015
Volume
108
Page
212-225
Open Access
All Open Access, Bronze
Publisher
Elsevier
DOI
10.1016/j.commatsci.2015.07.003
Format
Abstract
A density function theory (DFT) approach was used for understanding the stable and metastable interfacial structures observed experimentally in Mg/Nb multilayer films. Different types of interfaces, including the hcp Mg(0 0 0 1)/bcc Nb(1 1 0), the bcc Mg(1 1 0)/bcc Nb(1 1 0), and the hcp Mg(0 0 0 1)/hcp Nb(0 0 0 1), were investigated. The calculated interfacial energies help rationalize the stabilization of metastable interfaces involving bcc Mg-like arrangements in the experimentally characterized Mg/Nb multilayers. Electronic charge properties of the interfacial slabs are compared to corresponding bulk structures. The metallic bonding present in the thin film models has been explained by electron localized function and density of state analysis. © 2015 Elsevier B.V.
Keyword
bcc Mg | DFT calculations | Interface | Metastable | Mg/Nb thin films
Industrial Classification
Knowledge Taxonomy Level 1
Knowledge Taxonomy Level 2
Knowledge Taxonomy Level 3
Funding Sponsor
National Science Foundation
License
N/A
Rights
N/A
Publication Source
Scopus