Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations
In order to explore novel light-weight Co-Nb-based superalloys with excellent performance, we studied the effects of alloying elements including Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt on the structural stability, elastic and thermodynamic properties of γ′-...
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MDPI AG
2021-06-01
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| author | Cuiping Wang Chi Zhang Yichun Wang Jiajia Han Weiwei Xu Xingjun Liu |
| author_facet | Cuiping Wang Chi Zhang Yichun Wang Jiajia Han Weiwei Xu Xingjun Liu |
| author_sort | Cuiping Wang |
| collection | DOAJ |
| description | In order to explore novel light-weight Co-Nb-based superalloys with excellent performance, we studied the effects of alloying elements including Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt on the structural stability, elastic and thermodynamic properties of γ′-Co<sub>3</sub>Nb through first-principles calculations. The results of transfer energy indicate that Y, Zr, Hf and Ta have a strong preference for Nb sites, while Ni, Rh, Pd, Ir and Pt have a strong tendency to occupy the Co sites. In the ground state, the addition of alloying elements plays a positive role in improving the stability of γ′-Co<sub>3</sub>Nb compound. The order of stabilizing effect is as follows: Ti > Ta > Hf > Pt > Ir > Zr > Rh > V > Ni > W > Sc > Mo > Pd > Re > Ru. Combining the calculation results of elastic properties and electronic structure, we found that the addition of alloying elements can strengthen the mechanical properties of γ′-Co<sub>3</sub>Nb, and the higher spatial symmetry of electrons accounts for improving the shear modulus of γ′-Co<sub>3</sub>Nb compound. At finite temperatures, Ti, Ta, Hf, Pt, Ir, Zr and V significantly expand the stabilization temperature range of the γ′ phase and are potential alloying elements to improve the high-temperature stability of the γ′-Co<sub>3</sub>Nb compounds. |
| first_indexed | 2024-03-10T10:37:32Z |
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| language | English |
| last_indexed | 2024-03-10T10:37:32Z |
| publishDate | 2021-06-01 |
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| series | Metals |
| spelling | doaj.art-dd946d20ad5f4de9b22dc3581fce6cd82023-11-21T23:15:22ZengMDPI AGMetals2075-47012021-06-0111693310.3390/met11060933Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles CalculationsCuiping Wang0Chi Zhang1Yichun Wang2Jiajia Han3Weiwei Xu4Xingjun Liu5Fujian Provincial Key Laboratory of Materials Genome, College of Materials, Xiamen University, Xiamen 361005, ChinaFujian Provincial Key Laboratory of Materials Genome, College of Materials, Xiamen University, Xiamen 361005, ChinaFujian Provincial Key Laboratory of Materials Genome, College of Materials, Xiamen University, Xiamen 361005, ChinaFujian Provincial Key Laboratory of Materials Genome, College of Materials, Xiamen University, Xiamen 361005, ChinaSchool of Aerospace Engineering, Xiamen University, Xiamen 361005, ChinaFujian Provincial Key Laboratory of Materials Genome, College of Materials, Xiamen University, Xiamen 361005, ChinaIn order to explore novel light-weight Co-Nb-based superalloys with excellent performance, we studied the effects of alloying elements including Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt on the structural stability, elastic and thermodynamic properties of γ′-Co<sub>3</sub>Nb through first-principles calculations. The results of transfer energy indicate that Y, Zr, Hf and Ta have a strong preference for Nb sites, while Ni, Rh, Pd, Ir and Pt have a strong tendency to occupy the Co sites. In the ground state, the addition of alloying elements plays a positive role in improving the stability of γ′-Co<sub>3</sub>Nb compound. The order of stabilizing effect is as follows: Ti > Ta > Hf > Pt > Ir > Zr > Rh > V > Ni > W > Sc > Mo > Pd > Re > Ru. Combining the calculation results of elastic properties and electronic structure, we found that the addition of alloying elements can strengthen the mechanical properties of γ′-Co<sub>3</sub>Nb, and the higher spatial symmetry of electrons accounts for improving the shear modulus of γ′-Co<sub>3</sub>Nb compound. At finite temperatures, Ti, Ta, Hf, Pt, Ir, Zr and V significantly expand the stabilization temperature range of the γ′ phase and are potential alloying elements to improve the high-temperature stability of the γ′-Co<sub>3</sub>Nb compounds.https://www.mdpi.com/2075-4701/11/6/933Co-Nb based superalloysfirst-principles calculationsstructural stabilitymechanical properties |
| spellingShingle | Cuiping Wang Chi Zhang Yichun Wang Jiajia Han Weiwei Xu Xingjun Liu Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations Metals Co-Nb based superalloys first-principles calculations structural stability mechanical properties |
| title | Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations |
| title_full | Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations |
| title_fullStr | Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations |
| title_full_unstemmed | Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations |
| title_short | Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L1<sub>2</sub> γ′-Co<sub>3</sub>Nb from First-Principles Calculations |
| title_sort | effects of transition elements on the structural elastic properties and relative phase stability of l1 sub 2 sub γ co sub 3 sub nb from first principles calculations |
| topic | Co-Nb based superalloys first-principles calculations structural stability mechanical properties |
| url | https://www.mdpi.com/2075-4701/11/6/933 |
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