Clear evidence for element partitioning effects in a Ti-6Al-4V alloy by the first-principles phase field method

Ti-6 wt% Al-4 wt% V (Ti64) is an α + β titanium alloy, in which the alloying components strongly affect the mechanical properties. In this report, element partitioning effects in Ti64 are investigated by using the first-principles phase field (FPPF) method, which has recently been proposed by our gr...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2020-06, Vol.32 (26), p.264001-264001
Main Authors: Pham, T N, Ohno, K, Sahara, R, Kuwahara, R, Bhattacharyya, S
Format: Article
Language:English
Subjects:
element partitioning
first-principles phase field method
Ti64 alloy
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Summary:Ti-6 wt% Al-4 wt% V (Ti64) is an α + β titanium alloy, in which the alloying components strongly affect the mechanical properties. In this report, element partitioning effects in Ti64 are investigated by using the first-principles phase field (FPPF) method, which has recently been proposed by our group. In the FPPF method, the local free energy is calculated using a cluster expansion method in combination with density functional theory and the temperature effect is incorporated using potential renormalization theory. We have succeeded in identifying enrichment of Al (V) in the α (β) phase, i.e., the clear evidence for the element partitioning effects of Al and V, without using any thermodynamical parameter. The transformation of the β phase and the α phase in microstructure is investigated by varying the V and Al concentrations by a small amount. Our results are in excellent agreement with the recent experimental results, showing the validity of the FPPF method for ternary alloys.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/ab7ad5