First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping
In this study, the first-principles method is adapted to establish key data for β-Mo<sub>2</sub>C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magneti...
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2024-12-01
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| Series: | Crystals |
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| author | Xiaoliang Qing Jing Guo Xiaoxiao Liu Qian Zhang Tammam Kaid Nathan Outterside Cong Tang Li Wang Qingxiang Yang Xuejun Ren |
| author_facet | Xiaoliang Qing Jing Guo Xiaoxiao Liu Qian Zhang Tammam Kaid Nathan Outterside Cong Tang Li Wang Qingxiang Yang Xuejun Ren |
| author_sort | Xiaoliang Qing |
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| description | In this study, the first-principles method is adapted to establish key data for β-Mo<sub>2</sub>C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magnetic and mechanical properties of β-Mo<sub>2</sub>C. The calculation results show that vacancy defects and substitutional doping have different impacts on the magnetism and bulk modulus of Mo<sub>2</sub>C. Data for the effect of different substitutional doping elements (V, Cr, Co, Fe, Ni and W) on the physical and mechanical properties/behaviours are established and analysed. The changes in key magnetic properties (local and total magnetic moments) associated with different point substitutional doping elements are comparatively analysed with reference to the data of Mulliken atomic charge, bond population, density of states (DOS) and band structures. The correlation between doping elements and changes in magnetic moment and bulk modulus is discussed. The influence of doping elements on the magnetic moment of 3D Mo<sub>2</sub>C is also compared to their effects on a two-dimensional Mo<sub>2</sub>C monolayer. The potential applications of DFT modeling and data for future research and development related to materials and processing are discussed. |
| format | Article |
| id | doaj-art-00af46c63f2742ddad020af7d5bd3acb |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-00af46c63f2742ddad020af7d5bd3acb2025-01-24T13:28:04ZengMDPI AGCrystals2073-43522024-12-011513310.3390/cryst15010033First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional DopingXiaoliang Qing0Jing Guo1Xiaoxiao Liu2Qian Zhang3Tammam Kaid4Nathan Outterside5Cong Tang6Li Wang7Qingxiang Yang8Xuejun Ren9School of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKDepartment of Materials, The University of Manchester, Manchester M13 9PL, UKSchool of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKSchool of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKSchool of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKSchool of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKSchool of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKSchool of Engineering and Materials Science, Queen Mary-University of London, London E1 4NS, UKState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066104, ChinaSchool of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UKIn this study, the first-principles method is adapted to establish key data for β-Mo<sub>2</sub>C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magnetic and mechanical properties of β-Mo<sub>2</sub>C. The calculation results show that vacancy defects and substitutional doping have different impacts on the magnetism and bulk modulus of Mo<sub>2</sub>C. Data for the effect of different substitutional doping elements (V, Cr, Co, Fe, Ni and W) on the physical and mechanical properties/behaviours are established and analysed. The changes in key magnetic properties (local and total magnetic moments) associated with different point substitutional doping elements are comparatively analysed with reference to the data of Mulliken atomic charge, bond population, density of states (DOS) and band structures. The correlation between doping elements and changes in magnetic moment and bulk modulus is discussed. The influence of doping elements on the magnetic moment of 3D Mo<sub>2</sub>C is also compared to their effects on a two-dimensional Mo<sub>2</sub>C monolayer. The potential applications of DFT modeling and data for future research and development related to materials and processing are discussed.https://www.mdpi.com/2073-4352/15/1/33carbidesdefectsvacanciessubstitutional dopingmagnetism |
| spellingShingle | Xiaoliang Qing Jing Guo Xiaoxiao Liu Qian Zhang Tammam Kaid Nathan Outterside Cong Tang Li Wang Qingxiang Yang Xuejun Ren First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping Crystals carbides defects vacancies substitutional doping magnetism |
| title | First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping |
| title_full | First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping |
| title_fullStr | First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping |
| title_full_unstemmed | First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping |
| title_short | First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping |
| title_sort | first principles calculation and analysis of the magnetic and mechanical properties of mo sub 2 sub c with vacancy defects and substitutional doping |
| topic | carbides defects vacancies substitutional doping magnetism |
| url | https://www.mdpi.com/2073-4352/15/1/33 |
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