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
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- 作者：Olivia Pavlica ; ompavlic@mix.wvu.edu" class="auth_mail" title="E-mail the corresponding author ; Wilfredo Ibarra-Hernandeza ; Irais Valencia-Jaimea ; b ; Sobhit Singha ; Guillermo Avendañ ; o-Francoa ; Dierk Raabec ; Aldo H. Romeroa
- 关键词：ab initio calculations ; Elastic properties ; Magnesium ; Lithium ; Crystal structure
- 刊名：Journal of Alloys and Compounds
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：691
- 期：Complete
- 页码：15-25
- 全文大小：2484 K
文摘
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ab-initio calculations found 5 novel stable structures in the Mg-Li system, three of these being previously unreported.
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Elastic constants and properties were calculated and analyzed to explore the effect of Li concentration on the system.
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A significant gap in the phonon bands is used to investigate the effect of optical phonons on lattice thermal conductivity.
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