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The technological applicability of phase-change materials (PCM) for data storage and computer memory is based on the rapid amorphous-to-crystalline transition and subsequent changes in optical (and electrical) properties. The structure of the amorphous phase poses the main problem and is difficult to tackle both experimentally and theoretically. Our group has previously published results for the Ge2Sb2Te5 (DVD-RAM alloy) and GexTe1− x alloys, which were obtained by performing massively-parallel density functional (DF)/molecular dynamics (MD) simulations1. We reported that atoms on GeTe-based materials can be classified into atomic types A (Ge, Sb) and B (Te), with strong AB alternation, and that the main structural motif of such materials is a four-membered ABAB ring (ABAB square).

Atomistic simulations on phase-change materials have focused on melt-quenched (MQ) samples, and both system size …