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

• URL: http://arxiv.org/abs/2506.17719v2
• Date: Fri, 17 Oct 2025 03:11:33 GMT
• Title: Clarifying the Ti-V Phase Diagram Using First-Principles Calculations and Bayesian Learning
• Authors: Timofei Miryashkin, Olga Klimanova, Alexander Shapeev,
• Abstract summary: Conflicting experiments disagree on whether the titanium-vanadium (Ti-V) binary alloy exhibits a body-centred cubic (BCC) miscibility gap or remains completely soluble.<n>A leading hypothesis attributes the miscibility gap to oxygen contamination during alloy preparation.<n>We use an ab initio + machine-learning workflow that couples an actively-trained Moment diagram with an inference of free energy surface.
• Score: 42.418429168532406
• License: http://creativecommons.org/licenses/by/4.0/
• 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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