Gulín-González, Jorge and Suffritti, Giuseppe Baldovino (2004) Amorphization of calcined LTA zeolites at high pressure: a computational study. Microporous and Mesoporous Materials, Vol. 69 (1-2), p. 127-134. ISSN 1387-1811. Article.
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In view of the recent interest in the behaviour of zeolites subject to high pressure, computational techniques were used to study the amorphization of anhydrous LTA zeolites under external pressure. Na, Li–A zeolites (Si/Al RATIO=1) and ZK-4 zeolite (Si/Al RATIO=5, with Na+ exchangeable cations), for external pressure from 0 up to 6 GPa were studied. In this paper we clarify the amorphization mechanism of the anhydrous LTA zeolites under external pressure, which was studied experimentally by other authors. The used formal charge model adequately describes the structural and vibrational properties of the LTA. According to the simulations a phase transition (crystalline/amorphous) near 3 GPa takes place. The amorphization, induced by high pressure, occurs via the deformation of the D4R rings, as it is suggested by experimentalists.
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