Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866909555609305088 |
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| author | Hoffenberg, Louis E. S. Khrabry, Alexander Barsukov, Yuri Kaganovich, Igor D. Graves, David B. |
| author_facet | Hoffenberg, Louis E. S. Khrabry, Alexander Barsukov, Yuri Kaganovich, Igor D. Graves, David B. |
| contents | In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points, and energetic melting points (temperatures of maximum heat capacity, $C_v$) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_02293 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization Hoffenberg, Louis E. S. Khrabry, Alexander Barsukov, Yuri Kaganovich, Igor D. Graves, David B. Atomic and Molecular Clusters Mesoscale and Nanoscale Physics Materials Science In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points, and energetic melting points (temperatures of maximum heat capacity, $C_v$) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed. |
| title | Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization |
| topic | Atomic and Molecular Clusters Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2409.02293 |