Deep-learning-based prediction of the tetragonal$\rightarrow$cubic transition in davemaoite
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866911913923837952 |
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| author | Wu, Fulun Sun, Yang Wan, Tianqi Wu, Shunqing Wentzcovitch, Renata M. |
| author_facet | Wu, Fulun Sun, Yang Wan, Tianqi Wu, Shunqing Wentzcovitch, Renata M. |
| contents | Davemaoite, i.e., $CaSiO_3$ perovskite (CaPv), is the third most abundant phase in the lower mantle and exhibits a tetragonal-cubic phase transition at high pressures and temperatures. The phase boundary in CaPv has recently been proposed to be close to the cold slab adiabatic and cause mid-mantle seismic wave speed anomalies (Thomson et al., Nature 572, 643, 2019). In this study, we utilized accurate deep-learning-based simulations and thermodynamic integration techniques to compute free energies at temperatures ranging from 300 to 3,000 K and pressures up to 130 GPa. Our results indicate that CaPv exhibits a single cubic phase throughout lower-mantle conditions. This suggests that the phase diagram proposed by Thomson et al. requires revision, and mid-mantle seismic anomalies are likely attributable to other mechanisms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_14588 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Deep-learning-based prediction of the tetragonal$\rightarrow$cubic transition in davemaoite Wu, Fulun Sun, Yang Wan, Tianqi Wu, Shunqing Wentzcovitch, Renata M. Geophysics Materials Science Davemaoite, i.e., $CaSiO_3$ perovskite (CaPv), is the third most abundant phase in the lower mantle and exhibits a tetragonal-cubic phase transition at high pressures and temperatures. The phase boundary in CaPv has recently been proposed to be close to the cold slab adiabatic and cause mid-mantle seismic wave speed anomalies (Thomson et al., Nature 572, 643, 2019). In this study, we utilized accurate deep-learning-based simulations and thermodynamic integration techniques to compute free energies at temperatures ranging from 300 to 3,000 K and pressures up to 130 GPa. Our results indicate that CaPv exhibits a single cubic phase throughout lower-mantle conditions. This suggests that the phase diagram proposed by Thomson et al. requires revision, and mid-mantle seismic anomalies are likely attributable to other mechanisms. |
| title | Deep-learning-based prediction of the tetragonal$\rightarrow$cubic transition in davemaoite |
| topic | Geophysics Materials Science |
| url | https://arxiv.org/abs/2401.14588 |