Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential
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arXiv
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| Hauptverfasser: | , , , , , , , , , |
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| Format: | Preprint |
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2024
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| author | Sivak, Jacob T. Almishal, Saeed S. I. Caucci, Mary K. Tan, Yueze Srikanth, Dhiya Furst, Matthew Chen, Long-Quin Rost, Christina M. Maria, Jon-Paul Sinnott, Susan B. |
| author_facet | Sivak, Jacob T. Almishal, Saeed S. I. Caucci, Mary K. Tan, Yueze Srikanth, Dhiya Furst, Matthew Chen, Long-Quin Rost, Christina M. Maria, Jon-Paul Sinnott, Susan B. |
| contents | High-entropy materials shift the traditional materials discovery paradigm to one that leverages disorder, enabling access to unique chemistries unreachable through enthalpy alone. We present a self-consistent approach integrating computation and experiment to understand and explore single-phase rock salt high-entropy oxides. By leveraging a machine-learning interatomic potential, we rapidly and accurately map high-entropy composition space using our two descriptors: bond length distribution and mixing enthalpy. The single-phase stabilities for all experimentally stabilized rock salt compositions are correctly resolved, with dozens more compositions awaiting discovery. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_06322 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential Sivak, Jacob T. Almishal, Saeed S. I. Caucci, Mary K. Tan, Yueze Srikanth, Dhiya Furst, Matthew Chen, Long-Quin Rost, Christina M. Maria, Jon-Paul Sinnott, Susan B. Materials Science High-entropy materials shift the traditional materials discovery paradigm to one that leverages disorder, enabling access to unique chemistries unreachable through enthalpy alone. We present a self-consistent approach integrating computation and experiment to understand and explore single-phase rock salt high-entropy oxides. By leveraging a machine-learning interatomic potential, we rapidly and accurately map high-entropy composition space using our two descriptors: bond length distribution and mixing enthalpy. The single-phase stabilities for all experimentally stabilized rock salt compositions are correctly resolved, with dozens more compositions awaiting discovery. |
| title | Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential |
| topic | Materials Science |
| url | https://arxiv.org/abs/2408.06322 |