Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles
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arXiv
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866912585609117696 |
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| author | Deng, Ziye Namakian, Reza Gao, Wei |
| author_facet | Deng, Ziye Namakian, Reza Gao, Wei |
| contents | Molecular dynamics simulations using a Gaussian Approximation Potential (GAP) reveal a stress triaxiality driven, two-step Si-I (diamond cubic) to Si-V (simple hexagonal) phase transition pathway in a spherical Si nanoparticle with a 10 nm diameter under triaxial compression. A transient amorphous phase first forms at the surface and propagates inward around Si-I core, where stress triaxiality is low (shear-dominated). Within the amorphous shell, the material recrystallizes into Si-V at locations of elevated stress triaxiality and hydrostatic pressure. The resulting Si-V structure transforms into a fully amorphous state upon unloading. A subsequent loading-unloading cycle applied to this amorphous nanoparticle reveals a reversible amorphous to Si-V transformation, demonstrating a nanoscale phase memory effect. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_10960 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles Deng, Ziye Namakian, Reza Gao, Wei Materials Science Applied Physics Molecular dynamics simulations using a Gaussian Approximation Potential (GAP) reveal a stress triaxiality driven, two-step Si-I (diamond cubic) to Si-V (simple hexagonal) phase transition pathway in a spherical Si nanoparticle with a 10 nm diameter under triaxial compression. A transient amorphous phase first forms at the surface and propagates inward around Si-I core, where stress triaxiality is low (shear-dominated). Within the amorphous shell, the material recrystallizes into Si-V at locations of elevated stress triaxiality and hydrostatic pressure. The resulting Si-V structure transforms into a fully amorphous state upon unloading. A subsequent loading-unloading cycle applied to this amorphous nanoparticle reveals a reversible amorphous to Si-V transformation, demonstrating a nanoscale phase memory effect. |
| title | Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles |
| topic | Materials Science Applied Physics |
| url | https://arxiv.org/abs/2509.10960 |