Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states
Abstract Microscopic mechanisms of the crystallization from the melt provide for conversion of short-range order of a liquid state into the long-range order of a solid crystalline state and determine in much the primary microstructure. The ”choice” of proper crystalline structure is not a trivial pr...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-04-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-97121-0 |
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| author | Pavel V. Chirkov Vladimir V. Dremov Roman M. Kichigin Alexey V. Karavaev Filipp A. Sapozhnikov Elena B. Cherepetskaya Vladimir S. Dub Ivan A. Ivanov Sergey V. Salikhov |
| author_facet | Pavel V. Chirkov Vladimir V. Dremov Roman M. Kichigin Alexey V. Karavaev Filipp A. Sapozhnikov Elena B. Cherepetskaya Vladimir S. Dub Ivan A. Ivanov Sergey V. Salikhov |
| author_sort | Pavel V. Chirkov |
| collection | DOAJ |
| description | Abstract Microscopic mechanisms of the crystallization from the melt provide for conversion of short-range order of a liquid state into the long-range order of a solid crystalline state and determine in much the primary microstructure. The ”choice” of proper crystalline structure is not a trivial process that is ruled by thermodynamics. On the other hand from the microscopic point of view it takes time for atoms to be incorporated into ordered structure that leads to formation of some intermediate region between disordered liquid and crystal. In the paper the origin and properties of the region that was called ”the pre–crystallization layer” are investigated within atomistic simulation approach by the classical molecular dynamics. The simulations were carried out for model Fe–Ni–Cr alloy that is crystallized into face centered cubic lattice. It was shown that the properties of the pre–crystallization layer are different from those of liquid and solid. Its structural peculiarities lead to formation of primary defects of just solidified material crystal structure and depend on the orientation of solidification front relative to the crystal lattice. |
| format | Article |
| id | doaj-art-da8e8b7afc674e9aab20f71cb43d2e78 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-da8e8b7afc674e9aab20f71cb43d2e782025-08-20T02:28:03ZengNature PortfolioScientific Reports2045-23222025-04-0115111110.1038/s41598-025-97121-0Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid statesPavel V. Chirkov0Vladimir V. Dremov1Roman M. Kichigin2Alexey V. Karavaev3Filipp A. Sapozhnikov4Elena B. Cherepetskaya5Vladimir S. Dub6Ivan A. Ivanov7Sergey V. Salikhov8Federal State Unitary Enterprise ”Russian Federal Nuclear Center - Zababakhin All-Russia Research Institute of Technical Physics”Federal State Unitary Enterprise ”Russian Federal Nuclear Center - Zababakhin All-Russia Research Institute of Technical Physics”Federal State Unitary Enterprise ”Russian Federal Nuclear Center - Zababakhin All-Russia Research Institute of Technical Physics”Federal State Unitary Enterprise ”Russian Federal Nuclear Center - Zababakhin All-Russia Research Institute of Technical Physics”Federal State Unitary Enterprise ”Russian Federal Nuclear Center - Zababakhin All-Russia Research Institute of Technical Physics”National University of Science and Technology ”MISIS”Research and Production Association ”Central Research Institute of Engineering Technology”National University of Science and Technology ”MISIS”National University of Science and Technology ”MISIS”Abstract Microscopic mechanisms of the crystallization from the melt provide for conversion of short-range order of a liquid state into the long-range order of a solid crystalline state and determine in much the primary microstructure. The ”choice” of proper crystalline structure is not a trivial process that is ruled by thermodynamics. On the other hand from the microscopic point of view it takes time for atoms to be incorporated into ordered structure that leads to formation of some intermediate region between disordered liquid and crystal. In the paper the origin and properties of the region that was called ”the pre–crystallization layer” are investigated within atomistic simulation approach by the classical molecular dynamics. The simulations were carried out for model Fe–Ni–Cr alloy that is crystallized into face centered cubic lattice. It was shown that the properties of the pre–crystallization layer are different from those of liquid and solid. Its structural peculiarities lead to formation of primary defects of just solidified material crystal structure and depend on the orientation of solidification front relative to the crystal lattice.https://doi.org/10.1038/s41598-025-97121-0CrystallizationPrimary MicrostructureExtended DefectsMetalsAtomistic Simulations |
| spellingShingle | Pavel V. Chirkov Vladimir V. Dremov Roman M. Kichigin Alexey V. Karavaev Filipp A. Sapozhnikov Elena B. Cherepetskaya Vladimir S. Dub Ivan A. Ivanov Sergey V. Salikhov Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states Scientific Reports Crystallization Primary Microstructure Extended Defects Metals Atomistic Simulations |
| title | Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states |
| title_full | Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states |
| title_fullStr | Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states |
| title_full_unstemmed | Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states |
| title_short | Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states |
| title_sort | molecular dynamics simulation and analysis of pre crystallization layer between liquid and solid states |
| topic | Crystallization Primary Microstructure Extended Defects Metals Atomistic Simulations |
| url | https://doi.org/10.1038/s41598-025-97121-0 |
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