Theoretical study of the Ni–C system in the pressure range of 0–100 GPa
This work is devoted to the search for stable compounds and structures in the Ni–C system in the pressure range of 0–100 GPa. Based on the density functional theory, a search for stable compounds and structures in the Ni–C system was carried out using modern algorithms for predicting crystal struct...
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| Format: | Article |
| Language: | English |
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Academician Ye.A. Buketov Karaganda University
2021-12-01
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| Series: | Қарағанды университетінің хабаршысы. Физика сериясы |
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| Online Access: | https://phs.buketov.edu.kz/index.php/physics-vestnik/article/view/419 |
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| author | А.У. Абуова Т.М. Инербаев Ф.У. Абуова Г.А. Каптагай |
| author_facet | А.У. Абуова Т.М. Инербаев Ф.У. Абуова Г.А. Каптагай |
| author_sort | А.У. Абуова |
| collection | DOAJ |
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This work is devoted to the search for stable compounds and structures in the Ni–C system in the pressure range of 0–100 GPa. Based on the density functional theory, a search for stable compounds and structures in the Ni–C system was carried out using modern algorithms for predicting crystal structures. As a result, one stable intermediate compound Ni3C with the structure of cementite, previously synthesized at 184 GPa, was revealed. Ni3C nickel carbide is dynamically stable, which is confirmed by the absence of imaginary modes in the phonon spectra. According to the results obtained, Ni3C is formed by the reaction of 3Ni + C ↔ Ni3C
above 23 GPa and is stable up to at least 100 GPa. Spin-polarized calculations showed that the Ni3C has no magnetic moment in the entire pressure range. For carbon-rich compounds, performed calculations on the crystal structure prediction did not reveal any phase that would be energetically favorable relative to a
mixture of pure nickel and carbon. Also, it was shown that the most energetically favorable modification of metastable carbide Ni7C3 is orthorhombic Ni7C3-Pbca.
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| format | Article |
| id | doaj-art-a843e81349874e289fff7ae058050741 |
| institution | OA Journals |
| issn | 2518-7198 2663-5089 |
| language | English |
| publishDate | 2021-12-01 |
| publisher | Academician Ye.A. Buketov Karaganda University |
| record_format | Article |
| series | Қарағанды университетінің хабаршысы. Физика сериясы |
| spelling | doaj-art-a843e81349874e289fff7ae0580507412025-08-20T02:27:06ZengAcademician Ye.A. Buketov Karaganda UniversityҚарағанды университетінің хабаршысы. Физика сериясы2518-71982663-50892021-12-01104410.31489/2021ph4/46-51Theoretical study of the Ni–C system in the pressure range of 0–100 GPaА.У. АбуоваТ.М. ИнербаевФ.У. АбуоваГ.А. Каптагай This work is devoted to the search for stable compounds and structures in the Ni–C system in the pressure range of 0–100 GPa. Based on the density functional theory, a search for stable compounds and structures in the Ni–C system was carried out using modern algorithms for predicting crystal structures. As a result, one stable intermediate compound Ni3C with the structure of cementite, previously synthesized at 184 GPa, was revealed. Ni3C nickel carbide is dynamically stable, which is confirmed by the absence of imaginary modes in the phonon spectra. According to the results obtained, Ni3C is formed by the reaction of 3Ni + C ↔ Ni3C above 23 GPa and is stable up to at least 100 GPa. Spin-polarized calculations showed that the Ni3C has no magnetic moment in the entire pressure range. For carbon-rich compounds, performed calculations on the crystal structure prediction did not reveal any phase that would be energetically favorable relative to a mixture of pure nickel and carbon. Also, it was shown that the most energetically favorable modification of metastable carbide Ni7C3 is orthorhombic Ni7C3-Pbca. https://phs.buketov.edu.kz/index.php/physics-vestnik/article/view/419density functional theorycrystal structure predictionUSPEXAIRSShigh pressurephase stability |
| spellingShingle | А.У. Абуова Т.М. Инербаев Ф.У. Абуова Г.А. Каптагай Theoretical study of the Ni–C system in the pressure range of 0–100 GPa Қарағанды университетінің хабаршысы. Физика сериясы density functional theory crystal structure prediction USPEX AIRSS high pressure phase stability |
| title | Theoretical study of the Ni–C system in the pressure range of 0–100 GPa |
| title_full | Theoretical study of the Ni–C system in the pressure range of 0–100 GPa |
| title_fullStr | Theoretical study of the Ni–C system in the pressure range of 0–100 GPa |
| title_full_unstemmed | Theoretical study of the Ni–C system in the pressure range of 0–100 GPa |
| title_short | Theoretical study of the Ni–C system in the pressure range of 0–100 GPa |
| title_sort | theoretical study of the ni c system in the pressure range of 0 100 gpa |
| topic | density functional theory crystal structure prediction USPEX AIRSS high pressure phase stability |
| url | https://phs.buketov.edu.kz/index.php/physics-vestnik/article/view/419 |
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