Improved Finnis-Sinclair potential for V-Ti-Cr ternary alloys
(English)Manuscript (preprint) (Other academic)
We have developed an improved Finnis-Sinclair (IFS) potential for vanadium-rich body-centred cubic V–Ti–Cr random alloys. An extra exponential term is added to the original Finnis-Sinclair potential to enhance the repulsive interactions between atoms. IFS potential is fitted to experimental and theoretical lattice constants, cohesive energies, and elastic constants of the pure metals (V, Ti, and Cr) and binary alloys (V15Ti, V15Cr and Ti8Cr8). The experimental lattice constants, cohesive energies, and elastic constants of pure metals and binary alloys are well reproduced by the IFS potential. The good agreement of the predicted V mono-vacancy and self-interstitial formation energies with available experimental and theoretical data further confirms the accuracy of our IFS potential. The elastic properties and the influence of one vacancy on them are investigated for two technologically relevant alloys, V–4Ti–4Cr and V–5Ti–5Cr, using the IFS potential. The predicted results for the vacancy formation energies indicate that it is energetically easy to produce a Ti vacancy, but hard to generate a Cr vacancy in the considered alloys. Finally, this work also provides a reference method to fit empirical potentials for other ternary alloys.
improved Finnis-Sinclair potential; V–Ti–Cr alloy; point-defect; mechanical properties.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-190118OAI: oai:DiVA.org:kth-190118DiVA: diva2:951609
QC 201608102016-08-092016-08-092016-08-16Bibliographically approved