Abstract
We present a first-principles investigation to study the possible alloy phases of sodium and lithium alanates. Structural and energetics properties of alloy systems Na 1− x Li x AlH 4and Na 3(1− x) Li 3 x AlH 6 are studied via phase interpolation. Alloy system Na 1− x Li x AlH 4 is found to have a small mixing energy (<5 kJ/mol). The equilibrium structure undergoes a transition from a tetragonal structure to a monoclinic structure between x = 0.25 and 0.5. Within each structure the cell volume decreases with increasing x, which can be explained by Li having a smaller ion size than Na. Alloy system Na 3(1− x) Li 3 x AlH 6 is also studied, and one intermediate composition Na 2LiAlH 6 is found to be stable in agreement with experimental findings.
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