Ferroelasticity, shear modulus softening, and the tetragonal-cubic transition in davemaoite
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866908347058356224 |
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| author | Wan, Tianqi Luo, Chenxing Zhang, Zhen Sun, Yang Wentzcovitch, Renata M. |
| author_facet | Wan, Tianqi Luo, Chenxing Zhang, Zhen Sun, Yang Wentzcovitch, Renata M. |
| contents | Davemaoite (Dm), the cubic phase of CaSiO3-perovskite (CaPv), is a major component of the Earth's lower mantle. Understanding its elastic behavior, including its dissolution in bridgmanite (MgSiO3-perovskite), is crucial for interpreting lower mantle seismology. Using machine-learning interatomic potentials and molecular dynamics, we investigate CaPv's elastic properties across the tetragonal-cubic transition. Our equations of state align well with experimental data at 300 K and 2,000 K, demonstrating the predictive accuracy of our trained potential. We simulate the ferroelastic hysteresis loop in tetragonal CaPv, which has yet to be investigated experimentally. We also identify a significant temperature-induced shear modulus softening near the phase transition, characteristic of ferroelastic-paraelastic transitions. Unlike previous elasticity studies, our softening region does not extend to slab geotherm conditions. We suggest that ab initio-quality computations provide a robust benchmark for shear elastic softening associated with ferroelasticity, a challenging property to measure in these materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_01529 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ferroelasticity, shear modulus softening, and the tetragonal-cubic transition in davemaoite Wan, Tianqi Luo, Chenxing Zhang, Zhen Sun, Yang Wentzcovitch, Renata M. Materials Science Davemaoite (Dm), the cubic phase of CaSiO3-perovskite (CaPv), is a major component of the Earth's lower mantle. Understanding its elastic behavior, including its dissolution in bridgmanite (MgSiO3-perovskite), is crucial for interpreting lower mantle seismology. Using machine-learning interatomic potentials and molecular dynamics, we investigate CaPv's elastic properties across the tetragonal-cubic transition. Our equations of state align well with experimental data at 300 K and 2,000 K, demonstrating the predictive accuracy of our trained potential. We simulate the ferroelastic hysteresis loop in tetragonal CaPv, which has yet to be investigated experimentally. We also identify a significant temperature-induced shear modulus softening near the phase transition, characteristic of ferroelastic-paraelastic transitions. Unlike previous elasticity studies, our softening region does not extend to slab geotherm conditions. We suggest that ab initio-quality computations provide a robust benchmark for shear elastic softening associated with ferroelasticity, a challenging property to measure in these materials. |
| title | Ferroelasticity, shear modulus softening, and the tetragonal-cubic transition in davemaoite |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.01529 |