Ab initio molecular-dynamics simulations of doped phase-change materials

J. M. Skelton, T. H. Lee, S. R. Elliott

    Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


    The physical behaviour and device performance of phase-change, non-volatile memory materials can often be improved by the incorporation of small amounts of dopant atoms. In certain cases, new functionality can also be introduced, for example a contrast in magnetic properties between amorphous and crystalline phases of the host phase-change material when certain transition-metal dopants are included. This Chapter reviews some of the experimental data relating to doped phase-change materials and, in particular, a survey is given of the role played by molecular-dynamics simulations in understanding the atomistic mechanisms involved in the doping process. In addition, some examples are given of the in silico discovery of new phase-change compositions resulting from ab initio molecular-dynamics (AIMD) simulations.

    Original languageEnglish
    Title of host publicationMolecular Dynamics Simulations of Disordered Materials
    EditorsCarlo Massobrio, Jincheng Du, Marco Bernasconi, Philip S. Salmon
    Number of pages16
    ISBN (Electronic)9783319156750
    Publication statusPublished - 23 Apr 2015

    Publication series

    NameSpringer Series in Materials Science
    ISSN (Print)0933-033X


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