Journal
PHYSICAL REVIEW B
Volume 70, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.70.113403
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The structural transformation of a framework aluminosilicate, Li-ABW, is studied using molecular dynamics. The calculations are carried out by applying the method presented by Martonak [Phys. Rev. Lett. 90, 075503 (2003)], that allows for the exploration of the Gibbs free energy as a function of the cell parameters by history-dependent dynamics. We show that this technique allows for an extensive exploration of the phase space also for complex polyatomic material, such as a zeolite, and allows for the successful prediction of a reconstructive phase transition at the pressure and temperature of experimental relevance. In particular, we observe a reconstructive transition from anhydrous Li-ABW to eucryptite at the temperature of similar to920 K, as experimentally observed. The steps initiating the transformation and the transition pathway are discussed.
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