Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 691, Issue -, Pages 15-25Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2016.08.217
Keywords
ab initio calculations; Elastic properties; Magnesium; Lithium; Crystal structure
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Funding
- National Science Foundation [OCI-1053575]
- DMREF-NSF [1434897]
- American Chemical Society Petroleum Research Fund [54075-ND10]
- Direct For Mathematical & Physical Scien [1434897] Funding Source: National Science Foundation
- Division Of Materials Research [1434897] Funding Source: National Science Foundation
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First principles calculations have been employed to search for energetically stable structures of the Mg-Li binary system over all possible Mg concentrations. Volume, space group, c/a and b/a ratios, vibrational contribution to the heat capacity, and Debye temperature are reported to investigate the effects of Li concentration on the Mg-Li binary system. Structures of high symmetry and those lying on or close to the convex hull are further explored to search for dynamic and elastic stability. Five ground state structures were found at Li-1 Mg-13, Li-1 Mg-2, Li-1 Mg-1, Li-7 Mg-2, and Li-15 Mg-1 compositions. Elastic constants and elastic properties of the selected low energy structures were calculated and analyzed. We also investigate the effect of the phonon band gap found in Li-1 Mg-1 and Li-1 Mg-2 on lattice thermal conductivity. (C) 2016 Elsevier B.V. All rights reserved.
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