arXiv:2611.16308 · v1
ORCHID-SAGE: Fully Reproducible CALPHAD Assessment from Evidence to Phase Diagram
摘要
Knowledge of phase stability is the first requirement for materials design, and predicting the conditions under which new materials can be synthesized has become a key capability of self-driving laboratories (SDLs). For inorganic materials, notably alloys, these predictions come from thermodynamic databases built with the CALPHAD method. Building a database, however, requires expert judgment at many steps, and because these decisions are rarely recorded, others can use a database but cannot regenerate or update it. Machines can already collect the data, build a first model with machine-learned interatomic potentials and refine it against experiments. The assessment itself, the sequence of judgments that turns these parts into a reliable database, is still carried out by human experts. We argue that it can be automated reproducibly only if the expert knowledge behind an assessment is encoded in formal protocols, so that an assessment delivers a record of its construction and not only its parameters. We introduce ORCHID-SAGE, a standard that organizes this record into reproducible and automatable protocols. In this first attempt, applied to Cr-Ni, the database was regenerated from its record by a script on a second machine, by an AI agent working only through the Model Context Protocol (MCP) and by a refit from public sources only, with the same predictions. Recorded in this way, a database need no longer be fixed at publication but can be updated by AI agents as SDLs and other sources provide new evidence, while the judgment remains with people and on the record.
作者备注：24 pages, 19 figures. Code and data: https://github.com/orchid-calphad/orchid-sage (doi:10.5281/zenodo.24045967); assessment record doi:10.5281/zenodo.24045965