Atomic-scale mechanism for pressure-induced amorphization of b-eucryptite

Abstract

We present here a reactive force field based metadynamics study of pressure-induced amorphization in b-eucryptite, a lithium aluminum silicate that exhibits negative thermal expansion, i.e., volumetric contraction upon heating. From our simulations, we found that b-eucryptite amorphizes under a moderate applied pressure of 3 GPa. A careful inspection of the… (More)

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