Resolving the Ti-V Phase Diagram Discrepancy with First-Principles Calculations and Bayesian Learning

• URL: http://arxiv.org/abs/2506.17719v1
• Date: Sat, 21 Jun 2025 14:09:15 GMT
• Title: Resolving the Ti-V Phase Diagram Discrepancy with 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 Potential to thermodynamic inference.
• Score: 47.79947989845143
• 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 controversy, we use an ab initio + machine-learning workflow that couples an actively-trained Moment Tensor Potential to Bayesian thermodynamic inference. Using this workflow, we obtain Ti-V binary system across the entire composition range, together with confidence intervals in the thermodynamic limit. 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 oxygen was excluded from simulations, the gap cannot be attributed to impurity effects, contradicting recent CALPHAD reassessments.

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