Low-energy ordered structures of Li(2)Mg(NH)(2)

Citation:
Ma, Z, Chou MY.  2008.  Low-energy ordered structures of Li(2)Mg(NH)(2), Oct. Journal of Applied Physics. 104:6., Number 8

Abstract:

The Li-Mg-N-H system has been identified as a promising hydrogen storage material due to its moderate operation conditions as well as the high capacity and reversibility. Recently Rijssenbeek et al. [J. Alloys Compd. 454, 233 (2008)] reported that Li(2)Mg(NH)(2) has disordered cation and vacancy arrangements at room temperature and above. We present our first-principles calculations to investigate a series of ordered low-energy configurations for this compound. Specific local orderings are found in the cation-vacancy arrangement, shedding light on the experimental disordered structure models. A possible ordered phase at low temperature is proposed based on these local orderings. Reaction energetics and phase stability are further discussed. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.3003067]

Notes:

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