The structural phase transition in calcium-aluminum compound (CaAl4): a concerted application of Landau theory and energy band theory | Zendy

Gordon J. Miller | Zendy; Fan Li | Zendy; Hugo F. Franzen | Zendy

Open Access

The structural phase transition in calcium-aluminum compound (CaAl4): a concerted application of Landau theory and energy band theory

Author(s) -

Gordon J. Miller,

Fan Li,

Hugo F. Franzen

Publication year - 1993

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/ja00062a045

Subject(s) - miller , citation , energy (signal processing) , social media , computer science , icon , altmetrics , library science , information retrieval , physics , world wide web , quantum mechanics , ecology , biology , programming language

CaAl[sub 4] undergoes a reversible, structural transformation at 170[degrees]C according to high-temperature X-ray powder diffraction experiments. The high-temperature phase adopts the tetragonal BaAl[sub 4] structure (space group I4/mmm), while the low-temperature phase is monoclinic, C2/m, with lattice parameters, a = 6.1526 (15) [angstrom], b = 6.1730 (13) [angstrom], c = 6.3290 (14) [angstrom], [beta] = 118.026 (16). 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 CaAl[sub 4] allow rationalization of the transformation in terms of changes in local chemical bonding within the Al framework. 26 refs., 8 figs., 8 tabs.

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