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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| Accès en ligne: | https://arxiv.org/abs/2604.08875 |
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| _version_ | 1866911580767125504 |
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| author | He, Kang-Ni Kong, Xiang-Shan Hou, Jie Liu, Chang-Song Xie, Zhuo-Ming |
| author_facet | He, Kang-Ni Kong, Xiang-Shan Hou, Jie Liu, Chang-Song Xie, Zhuo-Ming |
| contents | Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional approaches. Using W-Re as a representative system, we demonstrate that solute segregation at nanovoid surfaces can be decomposed into direct nanovoid-solute interactions and nanovoid-mediated solute-solute interactions. Both are governed by local coordination motifs, with identical motifs giving nearly identical energetics. Based on first-principles data, we trained machine-learning models to map diverse local motifs to their energetics, enabling the energetics of any nanovoid-solute complex to be reconstructed from a finite set of constituent local motifs. We further developed a size-dependent configurational-search framework to efficiently identify thermodynamically stable structures, using exhaustive enumeration, simulated annealing, and greedy addition for small, medium-sized, and large complexes, respectively. This framework enabled the construction of a large database, revealed the staircase-like segregation behavior of Re, and derived a simple criterion based on Re surface coverage for rapid energy prediction across a wide size range. It also links Re segregation to vacancy-mediated nanovoid evolution and provides benchmarks for existing models and empirical potentials. Extensions to Os and Ta support the generality of the local-motif concept, and the predicted segregation behavior of solutes at nanovoids agrees with a range of experimental observations. This work establishes a physically transparent, accurate, and transferable framework for studying nanovoid-solute co-evolution in metals and provides reliable energetic inputs for multiscale simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_08875 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A transferable framework for structure-energy mapping of nanovoid-solute complexes: Tungsten alloys as a model system He, Kang-Ni Kong, Xiang-Shan Hou, Jie Liu, Chang-Song Xie, Zhuo-Ming Materials Science Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional approaches. Using W-Re as a representative system, we demonstrate that solute segregation at nanovoid surfaces can be decomposed into direct nanovoid-solute interactions and nanovoid-mediated solute-solute interactions. Both are governed by local coordination motifs, with identical motifs giving nearly identical energetics. Based on first-principles data, we trained machine-learning models to map diverse local motifs to their energetics, enabling the energetics of any nanovoid-solute complex to be reconstructed from a finite set of constituent local motifs. We further developed a size-dependent configurational-search framework to efficiently identify thermodynamically stable structures, using exhaustive enumeration, simulated annealing, and greedy addition for small, medium-sized, and large complexes, respectively. This framework enabled the construction of a large database, revealed the staircase-like segregation behavior of Re, and derived a simple criterion based on Re surface coverage for rapid energy prediction across a wide size range. It also links Re segregation to vacancy-mediated nanovoid evolution and provides benchmarks for existing models and empirical potentials. Extensions to Os and Ta support the generality of the local-motif concept, and the predicted segregation behavior of solutes at nanovoids agrees with a range of experimental observations. This work establishes a physically transparent, accurate, and transferable framework for studying nanovoid-solute co-evolution in metals and provides reliable energetic inputs for multiscale simulations. |
| title | A transferable framework for structure-energy mapping of nanovoid-solute complexes: Tungsten alloys as a model system |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.08875 |