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


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)


8 Figures and Tables