Exploring the mechanism of phase transitions between the hexagonal close-packed and the cuboidal structures
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866909493114175488 |
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| author | Robles-Navarro, Andres Cooper, Shaun Smits, Odile R. Schwerdtfeger, Peter |
| author_facet | Robles-Navarro, Andres Cooper, Shaun Smits, Odile R. Schwerdtfeger, Peter |
| contents | By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with the cuboidal structures, namely the body-centered (bcc) and the face centered cubic (fcc) lattices, we were able to map out the minimum energy path for a Burgers-Bain type of phase transition. We demonstrate that for three different models applied, i.e. the kissing hard-sphere model, the Lennard-Jones potential, and density functional theory for metallic lithium, the direct transition path is always from hcp to fcc with a separate path leading from fcc to bcc. This solves, at least for the models considered here, a long-standing controversy of whether or not fcc acts as an intermediate phase in martensitic type of phase transitions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_09828 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exploring the mechanism of phase transitions between the hexagonal close-packed and the cuboidal structures Robles-Navarro, Andres Cooper, Shaun Smits, Odile R. Schwerdtfeger, Peter Materials Science Chemical Physics By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with the cuboidal structures, namely the body-centered (bcc) and the face centered cubic (fcc) lattices, we were able to map out the minimum energy path for a Burgers-Bain type of phase transition. We demonstrate that for three different models applied, i.e. the kissing hard-sphere model, the Lennard-Jones potential, and density functional theory for metallic lithium, the direct transition path is always from hcp to fcc with a separate path leading from fcc to bcc. This solves, at least for the models considered here, a long-standing controversy of whether or not fcc acts as an intermediate phase in martensitic type of phase transitions. |
| title | Exploring the mechanism of phase transitions between the hexagonal close-packed and the cuboidal structures |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2502.09828 |