Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides
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arXiv
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| Auteurs principaux: | , , , , , , , , , , , , , , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866913907381108736 |
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| author | Dai, Haiwen McDermott, Matthew J. Chen, Andy Paul Recatala-Gomez, Jose Nong, Wei Zhu, Ruiming Thway, Maung Morris, Samuel Schürmann, Christian Pethe, Shreyas Dinesh Zhang, Chenguang Saw, Wuan Geok Tran, Bich Ngoc Mishra, Pritish Wei, Fengxia Handoko, Albertus Denny Hachmioune, Sabrine Shao, Haipei Lin, Ming Liew, Chong Wai Persson, Kristin A. Hippalgaonkar, Kedar |
| author_facet | Dai, Haiwen McDermott, Matthew J. Chen, Andy Paul Recatala-Gomez, Jose Nong, Wei Zhu, Ruiming Thway, Maung Morris, Samuel Schürmann, Christian Pethe, Shreyas Dinesh Zhang, Chenguang Saw, Wuan Geok Tran, Bich Ngoc Mishra, Pritish Wei, Fengxia Handoko, Albertus Denny Hachmioune, Sabrine Shao, Haipei Lin, Ming Liew, Chong Wai Persson, Kristin A. Hippalgaonkar, Kedar |
| contents | Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an end-to-end discovery framework that leverages synthesizability, oxidation state probability, and reaction pathway calculations to guide the exploration of transition metal oxide spaces. Two previously unsynthesized target compositions, ZnVO3 and YMoO3, passed preliminary computational evaluation and were considered for ultrafast synthesis. Comprehensive structural and compositional analysis confirmed the successful synthesis ZnVO3 in a partially disordered spinel structure, validated via Density Functional Theory (DFT). Exploration of YMoO3 led to YMoO3-x with elemental composition close to 1:1:3; the structure was subsequently identified to be Y4Mo4O11 through micro-electron diffraction (microED) analysis. Our framework effectively integrates multi-aspect physics-based filtration with in-depth characterization, demonstrating the feasibility of designing, testing, synthesizing, and analyzing (DTMA) novel material candidates, marking a significant advancement towards inorganic materials by design. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_18542 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides Dai, Haiwen McDermott, Matthew J. Chen, Andy Paul Recatala-Gomez, Jose Nong, Wei Zhu, Ruiming Thway, Maung Morris, Samuel Schürmann, Christian Pethe, Shreyas Dinesh Zhang, Chenguang Saw, Wuan Geok Tran, Bich Ngoc Mishra, Pritish Wei, Fengxia Handoko, Albertus Denny Hachmioune, Sabrine Shao, Haipei Lin, Ming Liew, Chong Wai Persson, Kristin A. Hippalgaonkar, Kedar Materials Science Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an end-to-end discovery framework that leverages synthesizability, oxidation state probability, and reaction pathway calculations to guide the exploration of transition metal oxide spaces. Two previously unsynthesized target compositions, ZnVO3 and YMoO3, passed preliminary computational evaluation and were considered for ultrafast synthesis. Comprehensive structural and compositional analysis confirmed the successful synthesis ZnVO3 in a partially disordered spinel structure, validated via Density Functional Theory (DFT). Exploration of YMoO3 led to YMoO3-x with elemental composition close to 1:1:3; the structure was subsequently identified to be Y4Mo4O11 through micro-electron diffraction (microED) analysis. Our framework effectively integrates multi-aspect physics-based filtration with in-depth characterization, demonstrating the feasibility of designing, testing, synthesizing, and analyzing (DTMA) novel material candidates, marking a significant advancement towards inorganic materials by design. |
| title | Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.18542 |