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Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys
Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China..
2017 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 705, 369-375 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2017. Vol. 705, 369-375 p.
Keyword [en]
Finnis-Sinclair potential, V-Ti-Cr alloy, Defect properties, Mechanical properties
National Category
Metallurgy and Metallic Materials Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-321166DOI: 10.1016/j.jallcom.2017.02.103ISI: 000397994700049OAI: oai:DiVA.org:uu-321166DiVA: diva2:1095538
Funder
Carl Tryggers foundation , CTS15:241
Available from: 2017-05-15 Created: 2017-05-15 Last updated: 2017-05-15Bibliographically approved

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