Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis
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arXiv
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866912152424546304 |
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| author | Lin, Shuang Shang, Shun-Li Shimanek, John D. Wang, Yi Beese, Allison M. Liu, Zi-Kui |
| author_facet | Lin, Shuang Shang, Shun-Li Shimanek, John D. Wang, Yi Beese, Allison M. Liu, Zi-Kui |
| contents | In the present work, the ideal shear strength (τ_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations based on density functional theory (DFT) in terms of pure alias shear deformations. The τ_is results show that within the concentration up to 8.3% of alloying elements, τ_is increases with composition in binary systems with Mn, Fe, and Co in ascending order, and decreases with composition with Nb, Si, Mo, Ti, Al, and Cr in descending order. The composition dependence of τ_is in binary and ternary systems is modeled using the CALculation of PHAse Diagrams (CALPHAD) approach considering lattice instability, indicating that atomic bonding strength significantly influences τ_is. Correlational analyses further show that lattice constant and elastic constant C11 affect τ_is, the most out of the elemental features. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_19098 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis Lin, Shuang Shang, Shun-Li Shimanek, John D. Wang, Yi Beese, Allison M. Liu, Zi-Kui Materials Science I.6.6; J.6 In the present work, the ideal shear strength (τ_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations based on density functional theory (DFT) in terms of pure alias shear deformations. The τ_is results show that within the concentration up to 8.3% of alloying elements, τ_is increases with composition in binary systems with Mn, Fe, and Co in ascending order, and decreases with composition with Nb, Si, Mo, Ti, Al, and Cr in descending order. The composition dependence of τ_is in binary and ternary systems is modeled using the CALculation of PHAse Diagrams (CALPHAD) approach considering lattice instability, indicating that atomic bonding strength significantly influences τ_is. Correlational analyses further show that lattice constant and elastic constant C11 affect τ_is, the most out of the elemental features. |
| title | Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis |
| topic | Materials Science I.6.6; J.6 |
| url | https://arxiv.org/abs/2404.19098 |