This demonstrator illustrates how pyiron workflows can be used to perform high-throughput grain boundary (GB) atomistic studies that investigate the segregation of impurities or solutes to GBs and their effects on cohesion (strengthening or weakening) — processes that are central to alloy engineering and design. It highlights how complex atomistic workflows can be executed in a fully automated, high-throughput manner to efficiently generate large datasets.
The demonstrator employs LAMMPS as the atomistic simulation engine. It reproduces the key steps of the reference DFT-based publication at significantly lower computational cost. The workflow integrates GB model generation, solute substitution, structural relaxation, cohesion evaluation, and segregation energy calculation. All simulations are managed within pyiron, ensuring full reproducibility, data traceability, and parallel execution across many GB–solute combinations.
Overall, this demonstrator shows how pyiron enables scalable, reproducible, and automated atomistic workflows for exploring complex segregation phenomena and generating data in experimentally and computationally data-scarce regimes of materials science.
NFDI-MatWerk
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524.
NFDI-MatWerk
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524.
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