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Improved Finnis-Sin...
Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys
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- Fu, Jie (author)
- Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China.
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- Li, Xiaoqing (author)
- Uppsala universitet,Materialteori
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- Johansson, Börje (author)
- Uppsala universitet,Materialteori
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- Zhao, Jijun (author)
- Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China.
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Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China Materialteori (creator_code:org_t)
- Elsevier BV, 2017
- 2017
- English.
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In: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 705, s. 369-375
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We have developed an improved Finnis-Sinclair (IFS) potential for vanadium-rich V-Ti-Cr random alloys with body-centred cubic structure. An extra exponential term is added to the original FS potential to enhance the repulsive interaction. The IFS potential is fitted to experimental crystal structure, cohesive energy and elastic constants of pure metals (V, Ti and Cr) and theoretical data of binary alloys (V15Ti, V15Cr and Ti8Cr8). The good agreement of the predicted formation energies of mono-vacancy and selfinterstitial of octahedral interstitial site, tetrahedral interstitial site, < 111>-dumbbell, < 110>-dumbbell, and < 100>-dumbbell with available experimental and theoretical data confirms the validity of our IFS potential in pure V. Furthermore, the agreement of elastic properties and defect properties of typical alloy (V-4-Ti-4-Cr) with experimental or DFT data also support the applicability of the IFS potential in Vrich ternary V-Ti-Cr alloys. Finally, this work also provides a reference to develop empirical potentials for other ternary alloys.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
Keyword
- Finnis-Sinclair potential
- V-Ti-Cr alloy
- Defect properties
- Mechanical properties
Publication and Content Type
- ref (subject category)
- art (subject category)
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