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Ab‐initio thermodynamic calculations of Mg 2 B IV (B IV = Si, Ge, Sn) solid solutions
Author(s) -
Zhang Q.,
Zhao X. B.,
Zhu T. J.,
Tu J. P.
Publication year - 2008
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200701299
Subject(s) - spinodal decomposition , ternary operation , solid solution , ab initio , ab initio quantum chemistry methods , decomposition , scattering , crystallography , chemistry , materials science , thermodynamics , phase (matter) , physics , organic chemistry , computer science , programming language , molecule , optics
The thermodynamic properties of ternary Mg 2 B IV (B IV = Si, Ge, Sn) solid solutions were first calculated by the ab‐initio density functional method. The results showed that there exist composition regions with d 2 G /d x 2 < 0 in Mg 2 Si 1– x Sn x and Mg 2 Ge 1– x Sn x systems, implying the possibility of spinodal decomposition of the pseudobinary solid solutions. It is suggested that the spinodal decomposition would be a potential way to obtain Mg 2 B IV based bulk in‐situ nanocomposites with reduced grain sizes and enhanced phonon scattering, and hence an improved thermoelectric figure of merit. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)