First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure
Binary chromium carbides display excellent wear resistance, extreme stiffness and oxidation resistance under high temperature. The influence of applied pressure on electronic structure, elastic behavior, Debye temperature and hardness of Cr<sub>7</sub>C<sub>3</sub>, Cr<sub...
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| author | Liang Sun Xiongshuai Ji Liang Zhao Wenyan Zhai Liujie Xu Hui Dong Yanmin Liu Jianhong Peng |
| author_facet | Liang Sun Xiongshuai Ji Liang Zhao Wenyan Zhai Liujie Xu Hui Dong Yanmin Liu Jianhong Peng |
| author_sort | Liang Sun |
| collection | DOAJ |
| description | Binary chromium carbides display excellent wear resistance, extreme stiffness and oxidation resistance under high temperature. The influence of applied pressure on electronic structure, elastic behavior, Debye temperature and hardness of Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub> have been investigated by the density functional theory (DFT) method. The results reveal that lattice parameters and formation enthalpy display an inverse relationship with applied pressure, and Cr<sub>3</sub>C<sub>2</sub> exhibited optimal structural stability. Moreover, Cr-C orbital hybridization tends to be stronger due to the decreased partial density of states (PDOS) of the Cr atom. The difference in electronic distribution of binary carbides has also been investigated, which confirmed that overall orbital hybridization and covalent characteristics has been enhanced. The theoretical hardness was elevated according to the higher bond strength and bond density. In accordance with structural stability data, Cr<sub>3</sub>C<sub>2</sub> has shown maximum theoretical hardness. Furthermore, the anisotropic nature of hardness has been evaluated with external pressure. Cr<sub>3</sub>C<sub>2</sub>, and the highest isotropic hardness behavior along with an increase in hardness values with increasing pressure has been observed. In addition, the variation in Debye temperatures of binary chromium carbides under applied pressure has also been predicted. The results provide a theoretical insight into electronic, mechanical and thermodynamic behavior of three binary chromium carbides and show the potential of these novel carbides in a wide range of applications. |
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| issn | 1996-1944 |
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| last_indexed | 2024-03-10T01:03:42Z |
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| spelling | doaj.art-9cdb9a64b4c64a86a4566f816ff1ef2d2023-11-23T14:31:07ZengMDPI AGMaterials1996-19442022-01-0115255810.3390/ma15020558First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under PressureLiang Sun0Xiongshuai Ji1Liang Zhao2Wenyan Zhai3Liujie Xu4Hui Dong5Yanmin Liu6Jianhong Peng7National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials & Henan Key Laboratory of High-Temperature Structural and Functional Materials, Henan University of Science and Technology, Luoyang 471003, ChinaKey Laboratory of Materials Processing Engineering, College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065, ChinaShaanxi Environmental Protection Group Ecological Construction Management Co., Ltd., Xi’an 710000, ChinaKey Laboratory of Materials Processing Engineering, College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065, ChinaNational Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials & Henan Key Laboratory of High-Temperature Structural and Functional Materials, Henan University of Science and Technology, Luoyang 471003, ChinaKey Laboratory of Materials Processing Engineering, College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065, ChinaNational Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials & Henan Key Laboratory of High-Temperature Structural and Functional Materials, Henan University of Science and Technology, Luoyang 471003, ChinaSchool of Physics and Electronic Information Engineering, Qinghai University for Nationalities, Xining 810007, ChinaBinary chromium carbides display excellent wear resistance, extreme stiffness and oxidation resistance under high temperature. The influence of applied pressure on electronic structure, elastic behavior, Debye temperature and hardness of Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub> have been investigated by the density functional theory (DFT) method. The results reveal that lattice parameters and formation enthalpy display an inverse relationship with applied pressure, and Cr<sub>3</sub>C<sub>2</sub> exhibited optimal structural stability. Moreover, Cr-C orbital hybridization tends to be stronger due to the decreased partial density of states (PDOS) of the Cr atom. The difference in electronic distribution of binary carbides has also been investigated, which confirmed that overall orbital hybridization and covalent characteristics has been enhanced. The theoretical hardness was elevated according to the higher bond strength and bond density. In accordance with structural stability data, Cr<sub>3</sub>C<sub>2</sub> has shown maximum theoretical hardness. Furthermore, the anisotropic nature of hardness has been evaluated with external pressure. Cr<sub>3</sub>C<sub>2</sub>, and the highest isotropic hardness behavior along with an increase in hardness values with increasing pressure has been observed. In addition, the variation in Debye temperatures of binary chromium carbides under applied pressure has also been predicted. The results provide a theoretical insight into electronic, mechanical and thermodynamic behavior of three binary chromium carbides and show the potential of these novel carbides in a wide range of applications.https://www.mdpi.com/1996-1944/15/2/558binary chromium carbides (Cr<sub>7</sub>C<sub>3</sub>Cr<sub>3</sub>C<sub>2</sub>Cr<sub>23</sub>C<sub>6</sub>)first-principleselectronic structureelastic properties |
| spellingShingle | Liang Sun Xiongshuai Ji Liang Zhao Wenyan Zhai Liujie Xu Hui Dong Yanmin Liu Jianhong Peng First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure Materials binary chromium carbides (Cr<sub>7</sub>C<sub>3</sub> Cr<sub>3</sub>C<sub>2</sub> Cr<sub>23</sub>C<sub>6</sub>) first-principles electronic structure elastic properties |
| title | First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure |
| title_full | First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure |
| title_fullStr | First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure |
| title_full_unstemmed | First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure |
| title_short | First Principles Investigation of Binary Chromium Carbides Cr<sub>7</sub>C<sub>3</sub>, Cr<sub>3</sub>C<sub>2</sub> and Cr<sub>23</sub>C<sub>6</sub>: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure |
| title_sort | first principles investigation of binary chromium carbides cr sub 7 sub c sub 3 sub cr sub 3 sub c sub 2 sub and cr sub 23 sub c sub 6 sub electronic structures mechanical properties and thermodynamic properties under pressure |
| topic | binary chromium carbides (Cr<sub>7</sub>C<sub>3</sub> Cr<sub>3</sub>C<sub>2</sub> Cr<sub>23</sub>C<sub>6</sub>) first-principles electronic structure elastic properties |
| url | https://www.mdpi.com/1996-1944/15/2/558 |
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