Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy
Abstract Compared to the widely investigated crystalline polymorphs of gallium oxide ( $${\text {Ga}_{2}\text {O}_{3}}$$ ), knowledge about its amorphous state is very limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic simulations to investigate th...
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Nature Portfolio
2025-03-01
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| Online Access: | https://doi.org/10.1038/s41598-025-93874-w |
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| author | Jiahui Zhang Junlei Zhao Jesper Byggmästar Erkka J. Frankberg Antti Kuronen |
| author_facet | Jiahui Zhang Junlei Zhao Jesper Byggmästar Erkka J. Frankberg Antti Kuronen |
| author_sort | Jiahui Zhang |
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| description | Abstract Compared to the widely investigated crystalline polymorphs of gallium oxide ( $${\text {Ga}_{2}\text {O}_{3}}$$ ), knowledge about its amorphous state is very limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic simulations to investigate the formation and plastic behavior of amorphous $${\text {Ga}_{2}\text {O}_{3}}$$ (a- $${\text {Ga}_{2}\text {O}_{3}}$$ ). Amorphization of gallium oxide melt is successfully observed at ultrahigh cooling rates, including a distinct glass transition. The glass transition temperature is evaluated to range from 1234 to 1348 K at different cooling rates. Structural analysis shows similarities between a- $${\text {Ga}_{2}\text {O}_{3}}$$ and amorphous alumina (a- $${\text {Al}_{2}\text {O}_{3}}$$ ) in many aspects, including pair distribution function, coordination distribution, and bond angle distribution. In the tension simulations, highly plastic behavior at room temperature is observed, highly comparable to a- $${\text {Al}_{2}\text {O}_{3}}$$ . Based on multiple quantitative characterization results, we show that a- $${\text {Ga}_{2}\text {O}_{3}}$$ exhibits a higher nucleation rate of localized plastic strain events compared to a- $$\text {Al}_{2}\text {O}_{3}$$ , which can increase the material’s resistance to shear banding formation during deformation. |
| format | Article |
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| issn | 2045-2322 |
| language | English |
| publishDate | 2025-03-01 |
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| spelling | doaj-art-9c453477730446f5b8cdd9ec4e6783cb2025-08-20T02:41:31ZengNature PortfolioScientific Reports2045-23222025-03-0115111310.1038/s41598-025-93874-wLarge-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracyJiahui Zhang0Junlei Zhao1Jesper Byggmästar2Erkka J. Frankberg3Antti Kuronen4Department of Physics, University of HelsinkiDepartment of Electrical and Electronic Engineering, Southern University of Science and TechnologyDepartment of Physics, University of HelsinkiMaterials Science and Environmental Engineering Unit, Tampere UniversityDepartment of Physics, University of HelsinkiAbstract Compared to the widely investigated crystalline polymorphs of gallium oxide ( $${\text {Ga}_{2}\text {O}_{3}}$$ ), knowledge about its amorphous state is very limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic simulations to investigate the formation and plastic behavior of amorphous $${\text {Ga}_{2}\text {O}_{3}}$$ (a- $${\text {Ga}_{2}\text {O}_{3}}$$ ). Amorphization of gallium oxide melt is successfully observed at ultrahigh cooling rates, including a distinct glass transition. The glass transition temperature is evaluated to range from 1234 to 1348 K at different cooling rates. Structural analysis shows similarities between a- $${\text {Ga}_{2}\text {O}_{3}}$$ and amorphous alumina (a- $${\text {Al}_{2}\text {O}_{3}}$$ ) in many aspects, including pair distribution function, coordination distribution, and bond angle distribution. In the tension simulations, highly plastic behavior at room temperature is observed, highly comparable to a- $${\text {Al}_{2}\text {O}_{3}}$$ . Based on multiple quantitative characterization results, we show that a- $${\text {Ga}_{2}\text {O}_{3}}$$ exhibits a higher nucleation rate of localized plastic strain events compared to a- $$\text {Al}_{2}\text {O}_{3}$$ , which can increase the material’s resistance to shear banding formation during deformation.https://doi.org/10.1038/s41598-025-93874-wGallium oxidePlasticityAmorphous phaseMolecular dynamicsMachine learning |
| spellingShingle | Jiahui Zhang Junlei Zhao Jesper Byggmästar Erkka J. Frankberg Antti Kuronen Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy Scientific Reports Gallium oxide Plasticity Amorphous phase Molecular dynamics Machine learning |
| title | Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy |
| title_full | Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy |
| title_fullStr | Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy |
| title_full_unstemmed | Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy |
| title_short | Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy |
| title_sort | large scale atomistic study of plasticity in amorphous gallium oxide with ab initio accuracy |
| topic | Gallium oxide Plasticity Amorphous phase Molecular dynamics Machine learning |
| url | https://doi.org/10.1038/s41598-025-93874-w |
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