cond-mat.mtrl-sci · 2026-07-20 · No. 59

Materials Science, 2026-07-20.

1 new papers in cond-mat.mtrl-sci. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    exa-PD: A scalable high-performance workflow for multi-element phase diagram construction

    Zhuo Ye, Feng Zhang, Maxim Moraru, Weiyi Xia, Ying Wai Li, Yongxin Yao, Cai-Zhuang Wang

    cond-mat.mtrl-sci · cs.DC · physics.comp-ph

    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 Monte Carlo (MC) as implemented in the LAMMPS package, to simultaneously sample multiple phases over a fine temperature-composition mesh for free-energy calculations. Parsl serves as the global workflow engine, coordinating large ensembles of MD and MC tasks to...

    arxiv.org/abs/2607.15476 · PDF

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