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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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-03-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-93874-w |
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| Summary: | 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. |
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| ISSN: | 2045-2322 |