Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations
| Autor: | Dierk Raabe, Irais Valencia-Jaime, Sobhit Singh, Guillermo Avendaño-Franco, Wilfredo Ibarra-Hernandez, Alessandra Romero, Olivia Pavlic |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Mechanical Engineering Metals and Alloys chemistry.chemical_element Thermodynamics 02 engineering and technology Crystal structure 021001 nanoscience & nanotechnology 01 natural sciences Heat capacity Symmetry (physics) symbols.namesake Crystallography chemistry Mechanics of Materials Ab initio quantum chemistry methods 0103 physical sciences Materials Chemistry symbols Lithium Binary system 010306 general physics 0210 nano-technology Ground state Debye model |
| Zdroj: | Journal of Alloys and Compounds |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2016.08.217 |
| Popis: | 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 Li1 Mg13, Li1 Mg2, Li1 Mg1, Li7 Mg2, and Li15 Mg1 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 Li1 Mg1 and Li1 Mg2 on lattice thermal conductivity. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect