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cond-mat.mtrl-sci2026
exa-PD: A scalable high-performance workflow for multi-element phase diagram construction
Zhuo Ye, Feng Zhang, Maxim Moraru +4
Exa-PD is a highly parallelizable workflow designed for the construction of multi-element phase diagrams (PDs). It uses standard sampling techniques, molecular dynamics (MD) and Mo…
cond-mat.mtrl-sci2025
exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction
Feng Zhang, Zhuo Ye, Maxim Moraru +4
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase di…