Hai-li Yu, Xiao-hui Duan, Yong-jun Ma, Min Zeng. First Principles Study of Al-Li Intermetallic Compounds[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 659-665. doi: 10.1088/1674-0068/25/06/659-665
Citation: Hai-li Yu, Xiao-hui Duan, Yong-jun Ma, Min Zeng. First Principles Study of Al-Li Intermetallic Compounds[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 659-665. doi: 10.1088/1674-0068/25/06/659-665

First Principles Study of Al-Li Intermetallic Compounds

doi: 10.1088/1674-0068/25/06/659-665
Funds:  This work was supported by the Postgraduate Inno-vation Fund of the Southwest University of Science and Technology (No.12ycjj03) and the 863 program of China (No.2009AA035002).
  • Received Date: 2012-08-22
  • The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary Al-Li intermetallics, Al3Li, AlLi, Al2Li3, and Al4Li9, are ana-lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between Al and Li for all the Al-Li intermetallics. In partic-ular, in the Li-rich Al-Li compounds, the thermodynamic stability of intermetallics linearly decreases with increasing concentration of Li. According to the computational single crystal elastic constants, all the four Al-Li intermetallic compounds considered here are mechani-cally stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill approximations, and the calculated ratios of bulk modulus to shear modulus indicate that the four compositions of binary Al-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of Al-Li intermetallics decreases in a linear manner.
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First Principles Study of Al-Li Intermetallic Compounds

doi: 10.1088/1674-0068/25/06/659-665
Funds:  This work was supported by the Postgraduate Inno-vation Fund of the Southwest University of Science and Technology (No.12ycjj03) and the 863 program of China (No.2009AA035002).

Abstract: The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary Al-Li intermetallics, Al3Li, AlLi, Al2Li3, and Al4Li9, are ana-lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between Al and Li for all the Al-Li intermetallics. In partic-ular, in the Li-rich Al-Li compounds, the thermodynamic stability of intermetallics linearly decreases with increasing concentration of Li. According to the computational single crystal elastic constants, all the four Al-Li intermetallic compounds considered here are mechani-cally stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill approximations, and the calculated ratios of bulk modulus to shear modulus indicate that the four compositions of binary Al-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of Al-Li intermetallics decreases in a linear manner.

Hai-li Yu, Xiao-hui Duan, Yong-jun Ma, Min Zeng. First Principles Study of Al-Li Intermetallic Compounds[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 659-665. doi: 10.1088/1674-0068/25/06/659-665
Citation: Hai-li Yu, Xiao-hui Duan, Yong-jun Ma, Min Zeng. First Principles Study of Al-Li Intermetallic Compounds[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 659-665. doi: 10.1088/1674-0068/25/06/659-665

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