The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary A1-Li intermetallics, A13Li, A1Li, A12Li3, and A14Li9, are ana- lyzed in detail by using dens...The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary A1-Li intermetallics, A13Li, A1Li, A12Li3, and A14Li9, are ana- lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between A1 and Li for all the A1-Li intermetallics. In partic- ular, in the Li-rich A1-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 A1-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 A1-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of A1-Li intermetallics decreases in a linear manner.展开更多
文摘The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary A1-Li intermetallics, A13Li, A1Li, A12Li3, and A14Li9, are ana- lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between A1 and Li for all the A1-Li intermetallics. In partic- ular, in the Li-rich A1-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 A1-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 A1-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of A1-Li intermetallics decreases in a linear manner.
