The structural phase transition in calcium-aluminum compound (CaAl4): a concerted application of Landau theory and energy band theoryJournal of the American Chemical Society
Publication VersionPublished Version
AbstractCaAI4 undergoes a reversible, structural transformation at 170 °C according to high-temperature X-ray powder diffraction experiments. The high-temperature phase adopts the tetragonal BaAI4 structure (space group I4jmmm), while the low-temperature phase is monoclinic, C2jm, with lattice parameters, a = 6.1526 (15) A, b = 6.1730 (13) A, c = 6.3290 (14) A, (j = 118.026 (16)0 • The Landau theory of phase transitions correctly provided a structural model for the low-temperature phase, which could be subsequently refined. Also, electronic structure calculations on both forms of CaA14 allow rationalization of the transformation in terms of changes in local chemical bonding within the AI framework.
Copyright OwnerAmerican Chemical Society
Citation InformationGordon J. Miller, Fan Li and Hugo F. Franzen. "The structural phase transition in calcium-aluminum compound (CaAl4): a concerted application of Landau theory and energy band theory" Journal of the American Chemical Society Vol. 115 Iss. 9 (1993) p. 3739 - 3745
Available at: http://works.bepress.com/gordon-miller/111/