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

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

Research output: Chapter or section in a book/report/conference proceedingChapter or section


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
Subtitle of host publicationFrom Network Glasses to Phase-Change Memory Alloys
EditorsCarlo Massobrio , Jincheng Du , Marco Bernasconi, Philip S Salmon
Number of pages16
ISBN (Electronic)9783319156750
ISBN (Print)9783319156743
Publication statusPublished - 2015

Publication series

NameSpringer Series in Materials Science


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