Ceramics International, volume 49, issue 18, pages 30230-30239
Ultra-incompressibility and anomalous shear deformation resistance of transition metal polynitrides TMN8 (TM = Ti, Zr, Hf)
1
College of Chemistry and Chemical Engineering, Collaborative Innovation Center of Rare-Earth Functional Materials and Devices Development, Baoji University of Arts and Sciences, Baoji, 721016, China
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2
College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji, 721013, China
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Publication type: Journal Article
Publication date: 2023-09-01
Journal:
Ceramics International
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.2
ISSN: 02728842
Materials Chemistry
Surfaces, Coatings and Films
Ceramics and Composites
Electronic, Optical and Magnetic Materials
Process Chemistry and Technology
Abstract
The recently proposed transition metal polynitride, tetragonal TiN8 featured infinitely armchair-like N chains, has attracted much attention for its larger high-energy density value than the well-known TNT explosive. However, as a typical transition metal nitrogen-rich compounds with outstanding mechanical properties, the electronic properties and structure-mechanical relations remain to be further explored. Here, we performed first principles calculations that investigate the thermodynamic stabilities of tetragonal TMN8 (TM = Ti, Zr, Hf), and fully studied the mechanical and elastic anisotropic behavior of these materials. In particular, the stress-strain relations and the related evolutions of chemical bonding were systematically studied. The uniaxial ultra-incompressible nature of these TMN8 has been demonstrated by the calculated elastic moduli, originated from the strong N–N covalent bonds along the c-axis. Under (110) [11¯0] shear direction, the TMN8 exhibits an abnormally large breaking shear strain that produces a strong shear strength exceeding 40 GPa. This unusual behavior stems from the strongly and stably 3D structure framework consisted of strong N–N covalent bonds in infinite N chains connected by Ti atom through Ti–N covalent bonds in Ti–N hexahedrons. These obtained findings explicate the crystal structural configurations and chemical bonding characters that are responsible for the mechanical properties of TMN8 and provide insights for understanding other transition metal polynitrides.
Top-30
Citations by journals
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Russian Chemical Reviews
1 publication, 100%
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Citations by publishers
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 100%
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Yan H. et al. Ultra-incompressibility and anomalous shear deformation resistance of transition metal polynitrides TMN8 (TM = Ti, Zr, Hf) // Ceramics International. 2023. Vol. 49. No. 18. pp. 30230-30239.
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Yan H., Chen L., Yin R., Zhang Y., Zhang M., Wei Q. Ultra-incompressibility and anomalous shear deformation resistance of transition metal polynitrides TMN8 (TM = Ti, Zr, Hf) // Ceramics International. 2023. Vol. 49. No. 18. pp. 30230-30239.
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TY - JOUR
DO - 10.1016/j.ceramint.2023.06.280
UR - https://doi.org/10.1016/j.ceramint.2023.06.280
TI - Ultra-incompressibility and anomalous shear deformation resistance of transition metal polynitrides TMN8 (TM = Ti, Zr, Hf)
T2 - Ceramics International
AU - Yan, Haiyan
AU - Chen, Lei
AU - Yin, Rui
AU - Zhang, Yun
AU - Zhang, M.
AU - Wei, Qun
PY - 2023
DA - 2023/09/01 00:00:00
PB - Elsevier
SP - 30230-30239
IS - 18
VL - 49
SN - 0272-8842
ER -
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@article{2023_Yan,
author = {Haiyan Yan and Lei Chen and Rui Yin and Yun Zhang and M. Zhang and Qun Wei},
title = {Ultra-incompressibility and anomalous shear deformation resistance of transition metal polynitrides TMN8 (TM = Ti, Zr, Hf)},
journal = {Ceramics International},
year = {2023},
volume = {49},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.ceramint.2023.06.280},
number = {18},
pages = {30230--30239},
doi = {10.1016/j.ceramint.2023.06.280}
}
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Yan, Haiyan, et al. “Ultra-incompressibility and anomalous shear deformation resistance of transition metal polynitrides TMN8 (TM = Ti, Zr, Hf).” Ceramics International, vol. 49, no. 18, Sep. 2023, pp. 30230-30239. https://doi.org/10.1016/j.ceramint.2023.06.280.