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Stability of Ti in NaAlH4

Løvvik, O.M. , Opalka, S.M.
Applied physics letters, Vol. 88 (2006), 161917. Appears also in Virtual J. Nanoscale Sci. Techn. 13 (17) (May 2006)
Publ. year
2006
Publ. type
article
Abstract
There has been confusion which external reference should be used for predicting ground state Ti substitution enthalpies in NaAlH4: element gaseous atomic states or standard states. It is proposed instead to use all the relevant product phases for the Ti-enhanced sodium alanate system as internal reference states. The results are similar to when external reference element standard states are used: Ti doping is unstable in NaAlH4, and substitution on the Al sublattice is the least unfavorable. Substitution near the surface is more favorable than in the bulk, thus metastable Ti substitution may occur close to interfaces, grain boundaries, or defects. ©2006 American Institute of Physics
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