exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction
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arXiv
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| Auteurs principaux: | , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866908817035362304 |
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| author | Zhang, Feng Ye, Zhuo Moraru, Maxim Li, Ying Wai Xia, Weiyi Yao, Yongxin Wang, Cai-Zhuang |
| author_facet | Zhang, Feng Ye, Zhuo Moraru, Maxim Li, Ying Wai Xia, Weiyi Yao, Yongxin Wang, Cai-Zhuang |
| contents | Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are computationally intensive. We introduce exaPD, a user-friendly workflow that enables simultaneous sampling of multiple phases across a fine mesh of temperature and composition for free energy calculations. The package employs standard molecular dynamics (MD) and Monte Carlo (MC) sampling techniques, as implemented in the LAMMPS package. Various interatomic potentials are supported, including the neural network potentials with near {\it ab initio} accuracy. A global controller, built with Parsl, manages the MD/MC jobs to achieve massive parallelization with near ideal scalability. The resulting free energies of both liquid and solid phases, including solid solutions, are integrated into CALPHAD modeling using the PYCALPHAD package for constructing the phase diagram. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_01400 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction Zhang, Feng Ye, Zhuo Moraru, Maxim Li, Ying Wai Xia, Weiyi Yao, Yongxin Wang, Cai-Zhuang Materials Science Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are computationally intensive. We introduce exaPD, a user-friendly workflow that enables simultaneous sampling of multiple phases across a fine mesh of temperature and composition for free energy calculations. The package employs standard molecular dynamics (MD) and Monte Carlo (MC) sampling techniques, as implemented in the LAMMPS package. Various interatomic potentials are supported, including the neural network potentials with near {\it ab initio} accuracy. A global controller, built with Parsl, manages the MD/MC jobs to achieve massive parallelization with near ideal scalability. The resulting free energies of both liquid and solid phases, including solid solutions, are integrated into CALPHAD modeling using the PYCALPHAD package for constructing the phase diagram. |
| title | exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.01400 |