Structural stability in the Al—Li—Si system

摘要

Density functional theory calculations are performed to theoretically interpret the structural stability of different ternary phases in the Al-Li-Si system. The stability of the already well-known AlLiSi compound is determined and found to be in excellent agreement with calorimetric measurements. The authors also study the stability of different phases reported in the literature. It is found that the ternary Al_3Li_7Si_4, AlLi_5Si_2, and AlLi_9Si_3 compounds display much higher negative formation energies than that of the Al_3Li_8Si_5 compound, giving new insights in understanding phase stabilities of compounds in the ternary Al-Li-Si system.