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Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf)
Motivated by recent successful synthesis of transition metal dinitride TiN(2), the electronic structure and mechanical properties of the discovered TiN(2) and other two family members (ZrN(2) and HfN(2)) have been thus fully investigated by using first-principles calculations to explore the possibil...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5103277/ https://www.ncbi.nlm.nih.gov/pubmed/27830728 http://dx.doi.org/10.1038/srep36911 |
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author | Zhang, Meiguang Cheng, Ke Yan, Haiyan Wei, Qun Zheng, Baobing |
author_facet | Zhang, Meiguang Cheng, Ke Yan, Haiyan Wei, Qun Zheng, Baobing |
author_sort | Zhang, Meiguang |
collection | PubMed |
description | Motivated by recent successful synthesis of transition metal dinitride TiN(2), the electronic structure and mechanical properties of the discovered TiN(2) and other two family members (ZrN(2) and HfN(2)) have been thus fully investigated by using first-principles calculations to explore the possibilities and provide guidance for future experimental efforts. The incompressible nature of these tetragonal TMN(2) (TM = Ti, Zr, and Hf) compounds has been demonstrated by the calculated elastic moduli, originating from the strong N-N covalent bonds that connect the TMN(8) units. However, as compared with traditional fcc transition metal mononitride (TMN), the TMN(2) possess a larger elastic anisotropy may impose certain limitations on possible applications. Further mechanical strength calculations show that tetragonal TMN(2) exhibits a strong resistance against (100)[010] shear deformation prevents the indenter from making a deep imprint, whereas the peak stress values (below 12 GPa) of TMN(2) along [Image: see text]shear directions are much lower than those of TMN, showing their lower shear resistances than these known hard wear-resistant materials. The shear deformation of TMN(2) at the atomic level during shear deformation can be attributed to the collapse of TMN(8) units with breaking of TM-N bonds through the bonding evolution and electronic localization analyses. |
format | Online Article Text |
id | pubmed-5103277 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-51032772016-11-17 Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) Zhang, Meiguang Cheng, Ke Yan, Haiyan Wei, Qun Zheng, Baobing Sci Rep Article Motivated by recent successful synthesis of transition metal dinitride TiN(2), the electronic structure and mechanical properties of the discovered TiN(2) and other two family members (ZrN(2) and HfN(2)) have been thus fully investigated by using first-principles calculations to explore the possibilities and provide guidance for future experimental efforts. The incompressible nature of these tetragonal TMN(2) (TM = Ti, Zr, and Hf) compounds has been demonstrated by the calculated elastic moduli, originating from the strong N-N covalent bonds that connect the TMN(8) units. However, as compared with traditional fcc transition metal mononitride (TMN), the TMN(2) possess a larger elastic anisotropy may impose certain limitations on possible applications. Further mechanical strength calculations show that tetragonal TMN(2) exhibits a strong resistance against (100)[010] shear deformation prevents the indenter from making a deep imprint, whereas the peak stress values (below 12 GPa) of TMN(2) along [Image: see text]shear directions are much lower than those of TMN, showing their lower shear resistances than these known hard wear-resistant materials. The shear deformation of TMN(2) at the atomic level during shear deformation can be attributed to the collapse of TMN(8) units with breaking of TM-N bonds through the bonding evolution and electronic localization analyses. Nature Publishing Group 2016-11-10 /pmc/articles/PMC5103277/ /pubmed/27830728 http://dx.doi.org/10.1038/srep36911 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Zhang, Meiguang Cheng, Ke Yan, Haiyan Wei, Qun Zheng, Baobing Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) |
title | Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) |
title_full | Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) |
title_fullStr | Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) |
title_full_unstemmed | Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) |
title_short | Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN(2) (TM = Ti, Zr, and Hf) |
title_sort | electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides tmn(2) (tm = ti, zr, and hf) |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5103277/ https://www.ncbi.nlm.nih.gov/pubmed/27830728 http://dx.doi.org/10.1038/srep36911 |
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