Cohesive, electronic, and structural properties of Al3Li: An important metastable phase

摘要: The cohesive and electronic properties the structural stability of ${\mathrm{Al}}_{3}$Li in its fcc-based L${1}_{2}$ bcc-based D${0}_{3}$ structures are investigated with use first-principles all-electron full-potential linear augmented-plane-wave (FLAPW) method. Particular care was taken to ensure convergence total energy as a function inherent numerical parameters order obtain high precision. To further understand calculated stability, structure some superstructures (notably ${\mathrm{Al}}_{7}$Li ${\mathrm{Al}}_{5}$${\mathrm{Li}}_{3}$) also determined. equilibrium metastable good agreement experiment. A simple picture emerged which emphasizes importance anisotropic bonding between Al atoms Li basically donating valence electron strengthen bonds. bulk moduli were found decrease increasing content; by contrast, Young's modulus phase is (1.20 Mbar) compared (0.72 Mbar). Both results keeping Al-Al bonding.