Ordered magnesium-lithium alloys: First-principles predictions
| dc.contributor.author | Taylor, RH | |
| dc.contributor.author | Curtarolo, S | |
| dc.contributor.author | Hart, GLW | |
| dc.date.accessioned | 2011-04-15T16:46:14Z | |
| dc.date.issued | 2010-01-26 | |
| dc.description.abstract | Magnesium-lithium (Mg-Li) alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of the system with the high-throughput method reveals an unexpected wealth of potentially stable low-temperature phases. Subsequent cluster expansions constructed for bcc and hcp superstructures extend the analysis and verify our high-throughput results. Of particular interest are those structures with greater than 13 at.% lithium, as they exhibit either partial or complete formation as a cubic structure. Order-disorder transition temperatures are predicted by Monte Carlo simulations to be in the range 200-500 K. © 2010 The American Physical Society. | |
| dc.description.version | Version of Record | |
| dc.identifier.eissn | 1550-235X | |
| dc.identifier.issn | 1098-0121 | |
| dc.identifier.uri | ||
| dc.language.iso | en_US | |
| dc.publisher | American Physical Society (APS) | |
| dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics | |
| dc.relation.isversionof | 10.1103/PhysRevB.81.024112 | |
| dc.relation.journal | Physical Review B | |
| dc.title | Ordered magnesium-lithium alloys: First-principles predictions | |
| dc.type | Journal article | |
| duke.date.pubdate | 2010-1-0 | |
| duke.description.issue | 2 | |
| duke.description.volume | 81 | |
| pubs.begin-page | 24112 | |
| pubs.issue | 2 | |
| pubs.organisational-group | Chemistry | |
| pubs.organisational-group | Duke | |
| pubs.organisational-group | Electrical and Computer Engineering | |
| pubs.organisational-group | Mechanical Engineering and Materials Science | |
| pubs.organisational-group | Physics | |
| pubs.organisational-group | Pratt School of Engineering | |
| pubs.organisational-group | Trinity College of Arts & Sciences | |
| pubs.publication-status | Published | |
| pubs.volume | 81 |