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Crystal structures of a Mg–Zn–Y alloy: A first-principles study
| Content Provider | Semantic Scholar |
|---|---|
| Author | Datta, Aditi Ramamurty, Upadrasta Srikanth Ranganathan Waghmare, Umesh V. |
| Copyright Year | 2006 |
| Abstract | We use first-principles density functional theory total energy calculations based on pseudopotential and plane-wave basis to examine the energetics of the periodic structures with different stacking sequences in Mg–Zn–Y alloys. For pure Mg, we find that the 6-layer structure with the ABACAB stacking is the second most stable (among the 2-, 3-, 4- and 6-layer structures considered), after the lowest energy hcp structure with ABAB stacking. The addition of 2% Zn leads to stabilization of the structure to 6-layer sequence. The stacking fault energies in the 4- and 6-layer structures were found to be significantly higher than that in the 2-layer structure. Charge density analysis shows directional bonding and accumulation of charges in the basal plane of 4- and 6-layer structures. |
| Starting Page | 69 |
| Ending Page | 73 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.commatsci.2005.12.020 |
| Volume Number | 37 |
| Alternate Webpage(s) | http://materials.iisc.ernet.in/~ramu/publications/paper49.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.commatsci.2005.12.020 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
