Molecular dynamics simulation of reconstructive phase transitionson an anhydrous zeolite

Details Molecular dynamics simulation of reconstructive phase transitionson an anhydrous zeolite Molecular dynamics simulation of reconstructive phase transitionson an anhydrous zeolite

Sep 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004phrvb..70k3403c&link_type=abstract

Physical Review B, vol. 70, Issue 11, id. 113403

Physics

10

Crystallographic Aspects Of Phase Transformations, Pressure Effects, Molecular Dynamics And Particle Methods, Computer Modeling And Simulation, Solid-Solid Transitions

Scientific paper

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

Martoňák et al. [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 ˜920 K , as experimentally observed. The steps initiating the transformation and the transition pathway are discussed.

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