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Computational research on memory effects in AlPO4-5 nanoporous material

Journal of Physics and Chemistry of Solids
DOI: 10.1016/j.jpcs.2012.02.002
  • A. Microporous Material
  • D. Phase Transition
  • D. Lattice Dynamics
  • Computer Science
  • Physics


Abstract Reversible amorphization and memory effects of both dense and open frameworks have received a great attention due to their prospective industrial applications. In this paper, the results of a computational study related to phase transition and memory effects in AlPO4-5 nanoporous material at high external pressure is presented. The behavior of the AlPO4-5 unit cell at high external pressures was studied by energy minimization techniques using classical potentials. A combination of interatomic potentials was used to describe the crystalline structure of the aluminophosphate. According to simulation's result a decrease of crystalline order is observed at a pressure about 3.5GPa. The behavior of the simulated infrared spectra of compressed structures is an unambiguous evidence of structural disorder. Also, an abrupt change in the slope of the unit cell volume vs. pressure curve was obtained. At P≤3.5GPa the process was found reversible. Contrary to what has been reported in other aluminosilicate systems the final crystalline state of AlPO4-5 at the highest simulated pressure was not amorphous. According to our knowledge this is the first evidence of a reversible first-order crystal-crystal phase transition in AlPO- family materials. This result could be important in future industrial and catalytic applications of these materials.

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