Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide
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arXiv
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| Autori principali: | , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866913257009184768 |
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| author | Zhao, Junlei Fernández, Javier García Azarov, Alexander He, Ru Prytz, Øystein Nordlund, Kai Hua, Mengyuan Djurabekova, Flyura Kuznetsov, Andrej |
| author_facet | Zhao, Junlei Fernández, Javier García Azarov, Alexander He, Ru Prytz, Øystein Nordlund, Kai Hua, Mengyuan Djurabekova, Flyura Kuznetsov, Andrej |
| contents | Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium situations, such as atomic collision cascades, these rearrangements may not necessarily follow a thermodynamically gainful path, but may be kinetically limited. In this Letter, we focused on such crystallization instead of amorphization in collision cascades in gallium oxide (\ce{Ga2O3}). We determined the disorder threshold for irreversible $β$-to-$γ$ polymorph transition and explained why it results in elevating energy to that of the $γ$-polymorph, which exhibits the highest polymorph energy in the system below the amorphous state. Specifically, we demonstrate that upon reaching the disorder transition threshold, the \ce{Ga}-sublattice kinetically favors transitioning to the $γ$-like configuration, requiring significantly less migration for \ce{Ga} atoms to reach the lattice sites during post-cascade processes. As such, our data provide a consistent explanation of this remarkable phenomenon and can serve as a toolbox for predictive multi-polymorph fabrication. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_07675 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide Zhao, Junlei Fernández, Javier García Azarov, Alexander He, Ru Prytz, Øystein Nordlund, Kai Hua, Mengyuan Djurabekova, Flyura Kuznetsov, Andrej Materials Science Computational Physics Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium situations, such as atomic collision cascades, these rearrangements may not necessarily follow a thermodynamically gainful path, but may be kinetically limited. In this Letter, we focused on such crystallization instead of amorphization in collision cascades in gallium oxide (\ce{Ga2O3}). We determined the disorder threshold for irreversible $β$-to-$γ$ polymorph transition and explained why it results in elevating energy to that of the $γ$-polymorph, which exhibits the highest polymorph energy in the system below the amorphous state. Specifically, we demonstrate that upon reaching the disorder transition threshold, the \ce{Ga}-sublattice kinetically favors transitioning to the $γ$-like configuration, requiring significantly less migration for \ce{Ga} atoms to reach the lattice sites during post-cascade processes. As such, our data provide a consistent explanation of this remarkable phenomenon and can serve as a toolbox for predictive multi-polymorph fabrication. |
| title | Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2401.07675 |