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Article
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
  • Gordon J. Miller, Iowa State University
  • Fan Li, Iowa State University
  • Hugo F. Franzen, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-1993
DOI
10.1021/ja00062a045
Abstract

CaAI4 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.

Comments

Reprinted (adapted) with permission from J. Am. Chem. Soc., 1993, 115 (9), pp 3739–3745. Copyright 1993 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Gordon 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/