Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2501.00524 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866909660105146368 |
|---|---|
| author | Zhang, Shuai Panjwani, Aliza Xiao, Penghao Ghosh, Maitrayee Ogitsu, Tadashi Ping, Yuan Hu, S. X. |
| author_facet | Zhang, Shuai Panjwani, Aliza Xiao, Penghao Ghosh, Maitrayee Ogitsu, Tadashi Ping, Yuan Hu, S. X. |
| contents | The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth's inner core (IC) remains a topic of ongoing theoretical and experimental debate. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes at elevated electron temperatures (>1-1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. This thermally induced structural competitiveness and metastability under non-equilibrium conditions provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_00524 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Thermal Induced Structural Competitiveness and Metastability of Body-centered Cubic Iron under Non-Equilibrium Conditions Zhang, Shuai Panjwani, Aliza Xiao, Penghao Ghosh, Maitrayee Ogitsu, Tadashi Ping, Yuan Hu, S. X. Materials Science Geophysics The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth's inner core (IC) remains a topic of ongoing theoretical and experimental debate. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes at elevated electron temperatures (>1-1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. This thermally induced structural competitiveness and metastability under non-equilibrium conditions provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC. |
| title | Thermal Induced Structural Competitiveness and Metastability of Body-centered Cubic Iron under Non-Equilibrium Conditions |
| topic | Materials Science Geophysics |
| url | https://arxiv.org/abs/2501.00524 |