Evolving structure–property relationships in metals with nonequilibrium concentrations of vacancies
Here, we use molecular dynamics simulations as a tool to investigate vacancy clustering in pure aluminum single crystals. A 1% superconcentration of single vacancies are randomly introduced into an otherwise perfect lattice, and the system is allowed to evolve for 500 ns at an elevated temperature o...
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| Published in | Journal of applied physics Vol. 127; no. 13 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Melville
American Institute of Physics
07.04.2020
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| ISSN | 0021-8979 1089-7550 |
| DOI | 10.1063/5.0004014 |
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| Abstract | Here, we use molecular dynamics simulations as a tool to investigate vacancy clustering in pure aluminum single crystals. A 1% superconcentration of single vacancies are randomly introduced into an otherwise perfect lattice, and the system is allowed to evolve for 500 ns at an elevated temperature of 728 K. Under these conditions, the individual vacancies rapidly agglomerate into larger clusters to reduce their overall energy. The systems are then subject to mechanical deformation to failure. The results of a total of 35 molecular dynamics simulations are reported. The mechanical behavior of these systems is found to be highly sensitive to the vacancy cluster microstructure, with the largest cluster size being most closely correlated with the cavitation strength. Since the largest cluster size evolves, an interesting time–structure–property coupling governs the behavior of these supersaturated metals. Despite the idealizations of the microstructure and loading conditions, we find a remarkably favorable agreement with laser-driven spall experiments. |
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| AbstractList | Here, we use molecular dynamics simulations as a tool to investigate vacancy clustering in pure aluminum single crystals. A 1% superconcentration of single vacancies are randomly introduced into an otherwise perfect lattice, and the system is allowed to evolve for 500 ns at an elevated temperature of 728 K. Under these conditions, the individual vacancies rapidly agglomerate into larger clusters to reduce their overall energy. The systems are then subject to mechanical deformation to failure. The results of a total of 35 molecular dynamics simulations are reported. The mechanical behavior of these systems is found to be highly sensitive to the vacancy cluster microstructure, with the largest cluster size being most closely correlated with the cavitation strength. Since the largest cluster size evolves, an interesting time–structure–property coupling governs the behavior of these supersaturated metals. Despite the idealizations of the microstructure and loading conditions, we find a remarkably favorable agreement with laser-driven spall experiments. |
| Author | Adibi, Sara Wilkerson, Justin W. |
| Author_xml | – sequence: 1 givenname: Sara surname: Adibi fullname: Adibi, Sara organization: J. Mike Walker ’66 Department of Mechanical Engineering, Texas A&M University, College Station, Texas 77843, USA – sequence: 2 givenname: Justin W. surname: Wilkerson fullname: Wilkerson, Justin W. email: wilkerson@tamu.edu organization: J. Mike Walker ’66 Department of Mechanical Engineering, Texas A&M University, College Station, Texas 77843, USA |
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| CitedBy_id | crossref_primary_10_1016_j_euromechsol_2024_105237 crossref_primary_10_1016_j_eml_2021_101350 crossref_primary_10_1016_j_actamat_2023_118805 crossref_primary_10_1016_j_jmps_2023_105520 crossref_primary_10_1016_j_ijplas_2022_103331 crossref_primary_10_1016_j_jmps_2020_104023 crossref_primary_10_1016_j_mechmat_2021_104065 crossref_primary_10_1016_j_jmps_2020_104284 crossref_primary_10_1016_j_jmps_2022_105032 crossref_primary_10_1007_s40870_020_00261_9 crossref_primary_10_1007_s40870_020_00267_3 crossref_primary_10_1007_s12540_020_00798_3 crossref_primary_10_1016_j_ijmecsci_2022_107065 crossref_primary_10_1016_j_ijplas_2020_102884 crossref_primary_10_1016_j_mechmat_2021_104203 |
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| Snippet | Here, we use molecular dynamics simulations as a tool to investigate vacancy clustering in pure aluminum single crystals. A 1% superconcentration of single... |
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| SubjectTerms | Aluminum Applied physics Cavitation Clustering Coupling (molecular) High temperature Lattice vacancies Mechanical properties Microstructure Molecular dynamics Single crystals |
| Title | Evolving structure–property relationships in metals with nonequilibrium concentrations of vacancies |
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