Abstract
Phase Change Materials should be stable enough in their amorphous phase to achieve a durable data retention, however they should also be bad glass formers to be able to recrystallise at high speed. To understand these contradicting properties, we construct models of amorphous Ge–Sb–Te systems using Ab Initio Molecular Dynamics and analyse the structures in relation with the relevant crystalline state. We show that structural patterns that are precursors of the crystalline phase exist in the amorphous state and we identify the signature of the various types of local atomic orders in the X-ray absorption spectra that we compute using Density Functional Theory. We first analyse the mechanical properties of the amorphous phase in the framework of the Maxwell rigidity theory, showing that all efficient Phase Change Materials deviate from the perfect glass and are mechanically stressed-rigid. Additionally, we show that the stability of Phase Change Materials is related to the density of low frequency vibrational modes (Boson peak). We describe how an adequate doping can result in an increased stability of the amorphous phase while keeping intact the phase change ability of the material.
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Acknowledgments
The authors wish to than Profs. Jean-Pierre Gaspard, Pierre Noé and Françoise Hippert for fruitful discussions. J.Y.R. acknowledges support the FNRS (FRFC.2405.09), BelSpo (PAI 6/42), the University of Liége (ARC “Themoterm”), and computing support from the Lawrence Livermore National Laboratory and the Julich Supercomputing Center. Support from the “Agence Nationale de la Recherche” (project ANR-11-BS08-0012) is gratefully acknowledged. Part of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.
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Raty, JY., Otjacques, C., Peköz, R., Lordi, V., Bichara, C. (2015). Amorphous Phase Change Materials: Structure, Stability and Relation with Their Crystalline Phase. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P. (eds) Molecular Dynamics Simulations of Disordered Materials. Springer Series in Materials Science, vol 215. Springer, Cham. https://doi.org/10.1007/978-3-319-15675-0_18
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