Structural stability in the Al-Li-Si system

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 Al3Li7Si4, AlLi5Si2, and AlLi9Si3 compounds display much higher negative formation energies than that of the Al3Li8Si5 compound, giving new insights in understanding phase stabilities of compounds in the ternary Al-Li-Si system. (c) 2007 American Institute of Physics.