Agentic Workflow for High-Throughput Synthesis Campaigns: Mapping the Persistent Phosphor Ca2ZnSi2O7:Eu2+,Nd3+
Year: 2026
Type: preprint
Abstract: The structural and spectroscopic record of a high-throughput synthesis campaign exceeds what experimenters can closely and accurately analyze with conventional tools alone. We report a workflow built for this problem: a language model agent operates an automated Rietveld phasesearch pipeline, Crystalyze Match, built on the open-source DARA engine, and then interprets the phases, optical spectra, and synthesis metadata. We demonstrate this workflow on a 48 sample campaign for the persistent phosphor Ca 2 ZnSi 2 O 7 :Eu 2+ ,Nd 3+ (doped hardystonite), a water-stable candidate alternative to SrAl 2 O 4 :Eu 2+ ,Dy 3+ for luminescent road markings. Within the campaign’s lifetime, the workflow mapped two decomposition pathways, incomplete reaction and zinc volatilization, that validate the two-step synthetic approach. The workflow also identified the fate of the rare-earth dopants: a silicate oxyapatite, Ca 2 (Eu,Nd) 8 (SiO 4 ) 6 O 2 , missed by prior manual analysis, is present in every doped sample. Human adjudication proved necessary as the search first scored the oxyapatite through a lanthanide-free proxy structure that scatters too weakly to register at low fractions, and a corrected-model re-screen of all 48 patterns recovered it. Though the rare-earth dopants appear to end up in the oxyapatite phase, emission rises monotonically with Eu content, and the material shows the target persistent luminescence, so where the emitting Eu 2+ resides remains unresolved. Our work highlights that human review and re-screening after every structure-model revision dramatically improve the trustworthiness of campaign-scale claims.
Source: ChemRxiv
Institution: University of Utah
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Army Research Office
Awards: G6215685349, G7452299184
OpenAlex ID: W7213554366