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First‐principles prediction for the stability of LiK( BH 4 ) 2
Author(s) -
Tuan Le,
Nguyen Cuong Kieu,
Huan Tran Doan
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350323
Subject(s) - metastability , nucleation , phase (matter) , kinetic energy , materials science , lithium (medication) , thermodynamics , crystallography , borohydride , chemical physics , chemistry , physics , catalysis , medicine , biochemistry , organic chemistry , quantum mechanics , endocrinology
authoren Lithium/potassium borohydride LiK(BH4 )2 was recently synthesized and reported to be in a Pnma phase at ambient conditions. Subsequent theoretical studies show that this phase is metastable at finite temperatures up to 400 K. Studying the Pnma phase of LiK(BH4 )2 by first‐principles calculations, we show that this phase is dynamically stable. Although the Pnma phase is metastable at finite temperatures as reported by previous studies, we find that it can be significantly stabilized by compression. Based on the structural similarity between the reactant LiBH4 and the product LiK(BH4 )2 of the synthesization reaction, we suggest that the formation of the Pnma phase of LiK(BH4 )2 may be driven by the kinetic of the reaction, according to the empirical Ostwald's steps rule in crystal nucleation. Therefore, it may be interesting to explore other possible low‐energy phases of LiK(BH4 )2 by recently developed structure prediction methods.