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Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations

The interfacial structure of ReB(2)/TaN multilayers at varied modulation periods (Λ) and modulation ratios (t(ReB2):t(TaN)) was investigated using key experiments combined with first-principles calculations. A maximum hardness of 38.7 GPa occurred at Λ = 10 nm and t(ReB2):t(TaN) = 1:1. The fine nano...

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Autores principales: Jin, Shangxiao, Li, Dejun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6026891/
https://www.ncbi.nlm.nih.gov/pubmed/29890781
http://dx.doi.org/10.3390/nano8060421
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author Jin, Shangxiao
Li, Dejun
author_facet Jin, Shangxiao
Li, Dejun
author_sort Jin, Shangxiao
collection PubMed
description The interfacial structure of ReB(2)/TaN multilayers at varied modulation periods (Λ) and modulation ratios (t(ReB2):t(TaN)) was investigated using key experiments combined with first-principles calculations. A maximum hardness of 38.7 GPa occurred at Λ = 10 nm and t(ReB2):t(TaN) = 1:1. The fine nanocrystalline structure with small grain sizes remained stable for individual layers at Λ= 10 nm and t(ReB2):t(TaN) = 1:1. The calculation of the interfacial structure model and interfacial energy was performed using the first principles to advance the in-depth understanding of the relationship between the mechanical properties, residual stresses, and the interfacial structure. The B-Ta interfacial configuration was calculated to have the highest adsorption energy and the lowest interfacial energy. The interfacial energy and adsorption energy at different t(ReB2):t(TaN) followed the same trend as that of the residual stress. The 9ReB(2)/21TaN interfacial structure in the B-Ta interfacial configuration was found to be the most stable interface in which the highest adsorption energy and the lowest interfacial energy were obtained. The chemical bonding between the neighboring B atom and the Ta atom in the interfaces showed both covalency and iconicity, which provided a theoretical interpretation of the relationship between the residual stress and the stable interfacial structure of the ReB(2)/TaN multilayer.
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spelling pubmed-60268912018-07-13 Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations Jin, Shangxiao Li, Dejun Nanomaterials (Basel) Article The interfacial structure of ReB(2)/TaN multilayers at varied modulation periods (Λ) and modulation ratios (t(ReB2):t(TaN)) was investigated using key experiments combined with first-principles calculations. A maximum hardness of 38.7 GPa occurred at Λ = 10 nm and t(ReB2):t(TaN) = 1:1. The fine nanocrystalline structure with small grain sizes remained stable for individual layers at Λ= 10 nm and t(ReB2):t(TaN) = 1:1. The calculation of the interfacial structure model and interfacial energy was performed using the first principles to advance the in-depth understanding of the relationship between the mechanical properties, residual stresses, and the interfacial structure. The B-Ta interfacial configuration was calculated to have the highest adsorption energy and the lowest interfacial energy. The interfacial energy and adsorption energy at different t(ReB2):t(TaN) followed the same trend as that of the residual stress. The 9ReB(2)/21TaN interfacial structure in the B-Ta interfacial configuration was found to be the most stable interface in which the highest adsorption energy and the lowest interfacial energy were obtained. The chemical bonding between the neighboring B atom and the Ta atom in the interfaces showed both covalency and iconicity, which provided a theoretical interpretation of the relationship between the residual stress and the stable interfacial structure of the ReB(2)/TaN multilayer. MDPI 2018-06-10 /pmc/articles/PMC6026891/ /pubmed/29890781 http://dx.doi.org/10.3390/nano8060421 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Jin, Shangxiao
Li, Dejun
Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations
title Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations
title_full Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations
title_fullStr Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations
title_full_unstemmed Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations
title_short Interfacial Model and Characterization for Nanoscale ReB(2)/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations
title_sort interfacial model and characterization for nanoscale reb(2)/tan multilayers at desired modulation period and ratios: first-principles calculations and experimental investigations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6026891/
https://www.ncbi.nlm.nih.gov/pubmed/29890781
http://dx.doi.org/10.3390/nano8060421
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AT lidejun interfacialmodelandcharacterizationfornanoscalereb2tanmultilayersatdesiredmodulationperiodandratiosfirstprinciplescalculationsandexperimentalinvestigations