| Autor: |
Ming Gao, Yonghe Deng, Dadong Wen, Heping Zhao |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Předmět: |
|
| Zdroj: |
Materials Research Express, Vol 7, Iss 4, p 046519 (2020) |
| Druh dokumentu: |
article |
| ISSN: |
2053-1591 |
| DOI: |
10.1088/2053-1591/ab8b1a |
| Popis: |
The main strengthening mechanism in Al-Li alloys is generally achieved by the existence of a high volume fraction of the L1 _2 -Al _3 Li precipitation from Al matrix. In this work, we do density functional theory (DFT) total energy calculations on the site occupancy behaviour of transition metals in L1 _2 -Al _3 Li compound. The ground state properties of L1 _2 -Al _3 Li, fcc-Al, and bcc-Li are determined and compared to the available literature data. The formation energies of intrinsic point defects in L1 _2 -Al _3 Li phase as well as Al _3 LiX alloy formation energy are calculated and identified. We show that the Li antisite is preferential to from in the L1 _2 -Al _3 Li phase. Finally, the site occupancy behaviour of transition metals in L1 _2 -Al _3 Li as well as the solute atomic volume effect on the solute site preference and lattice expansion of the L1 _2 -Al _3 Li have been studied, the later results can be used for an indirect estimation of the site substitution behaviour of the alloying elements in L1 _2 -Al _3 Li phase. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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