Amorphization induced by pressure: results for zeolites and general implications

Abstract

We report an {\sl ab initio} study of pressure-induced amorphization (PIA) in zeolites, which are model systems for this phenomenon. We confirm the occurrence of low-density amorphous phases like the one reported by Greaves {\sl et al.} [Science {\bf 308}, 1299 (2005)], which preserves the crystalline topology and might constitute a new type of glass. The role of the zeolite composition regarding PIA is explained. Our results support the correctness of existing models for the basic PIA mechanim, but suggest that energetic, rather than kinetic, factors determine the irreversibility of the transition.

4 pages with 3 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorge

References in corpus (4)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Numerical atomic orbitals for linear scaling
• Flat branches and pressure amorphization

Cited by in corpus (3)

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• Accurate large-scale simulations of siliceous zeolites by neural network potentials
• Microscopic Mechanism of the Thermal Amorphization of ZIF-4 and Melting of ZIF-zni Revealed via Molecular Dynamics and Machine Learning Techniques