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arXiv · 2506.17719

Clarifying the Ti-V Phase Diagram Using First-Principles Calculations and Bayesian Learning

Timofei Miryashkin·Olga Klimanova·Alexander Shapeev
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Abstract

Conflicting experiments disagree on whether the titanium-vanadium (Ti-V) binary alloy exhibits a body-centred cubic (BCC) miscibility gap or remains completely soluble. A leading hypothesis attributes the miscibility gap to oxygen contamination during alloy preparation. To resolve this disagreement, we use an ab initio + machine-learning workflow that couples an actively-trained Moment Tensor Potential with Bayesian inference of free energy surface. This workflow enables construction of the Ti-V phase diagram across the full composition range with systematically reduced statistical and finite-size errors. The resulting diagram reproduces all experimental features, demonstrating the robustness of our approach, and clearly favors the variant with a BCC miscibility gap terminating at T = 980 K and c = 0.67. Because our simulations model a perfectly oxygen-free Ti-V system, the observed gap cannot originate from impurity effects, in contrast to recent CALPHAD reassessments.

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Timofei Miryashkin, Olga Klimanova, Alexander Shapeev. 2025-06-21. Clarifying the Ti-V Phase Diagram Using First-Principles Calculations and Bayesian Learning. https://arxiv.org/abs/2506.17719

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