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| Natura: | Preprint |
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2024
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| Accesso online: | https://arxiv.org/abs/2401.06319 |
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| _version_ | 1866929258995122176 |
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| author | Ono, Shota Tamura, Koharu |
| author_facet | Ono, Shota Tamura, Koharu |
| contents | A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires [S. Sun {\it et al}., Phys. Rev. Lett. {\bf 128}, 015701 (2022)]. However, the bcc phase has been observed only near the Ag surface. Here, we explore how the bcc phase is stabilized near the surface by compressions. Our first-principles calculations for noble metals, Cu, Ag, and Au, indicate that body-centered tetragonal (bct) rather than bcc structure is preferred due to the surface effect. The bct-fcc boundary treated as a fixed boundary condition is necessary to thermodynamically stabilize the bct phase of Ag nanowire. The correlation between crystal structure and electron density-of-states is also discussed for three noble metals. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_06319 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Bain distortion of noble metal thin films that exhibit fcc, bct, and reoriented fcc structures Ono, Shota Tamura, Koharu Materials Science Mesoscale and Nanoscale Physics A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires [S. Sun {\it et al}., Phys. Rev. Lett. {\bf 128}, 015701 (2022)]. However, the bcc phase has been observed only near the Ag surface. Here, we explore how the bcc phase is stabilized near the surface by compressions. Our first-principles calculations for noble metals, Cu, Ag, and Au, indicate that body-centered tetragonal (bct) rather than bcc structure is preferred due to the surface effect. The bct-fcc boundary treated as a fixed boundary condition is necessary to thermodynamically stabilize the bct phase of Ag nanowire. The correlation between crystal structure and electron density-of-states is also discussed for three noble metals. |
| title | Bain distortion of noble metal thin films that exhibit fcc, bct, and reoriented fcc structures |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2401.06319 |