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

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

doi:10.1007/978-3-319-15675-0_16

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

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

Department of Chemistry

Research output: Chapter or section in a book/report/conference proceeding › Book chapter

Abstract

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 language	English
Title of host publication	Molecular Dynamics Simulations of Disordered Materials
Subtitle of host publication	From Network Glasses to Phase-Change Memory Alloys
Editors	Carlo Massobrio , Jincheng Du , Marco Bernasconi, Philip S Salmon
Publisher	Springer
Pages	441-456
Number of pages	16
ISBN (Electronic)	9783319156750
ISBN (Print)	9783319156743
DOIs	https://doi.org/10.1007/978-3-319-15675-0_16
Publication status	Published - 2015

Publication series

Name	Springer Series in Materials Science
Volume	215

Access to Document

10.1007/978-3-319-15675-0_16

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Skelton, J. M., Lee, T. H., & Elliott, S. R. (2015). Ab initio molecular-dynamics simulations of doped phase-change materials. In C. Massobrio , J. Du , M. Bernasconi, & P. S. Salmon (Eds.), Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys (pp. 441-456). (Springer Series in Materials Science ; Vol. 215). Springer. https://doi.org/10.1007/978-3-319-15675-0_16

Ab initio molecular-dynamics simulations of doped phase-change materials. / Skelton, J. M.; Lee, T. H.; Elliott, S. R.
Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys. ed. / Carlo Massobrio ; Jincheng Du ; Marco Bernasconi; Philip S Salmon. Springer, 2015. p. 441-456 (Springer Series in Materials Science ; Vol. 215).

Research output: Chapter or section in a book/report/conference proceeding › Book chapter

Skelton, JM, Lee, TH & Elliott, SR 2015, Ab initio molecular-dynamics simulations of doped phase-change materials. in C Massobrio , J Du , M Bernasconi & PS Salmon (eds), Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys. Springer Series in Materials Science , vol. 215, Springer, pp. 441-456. https://doi.org/10.1007/978-3-319-15675-0_16

Skelton JM, Lee TH, Elliott SR. Ab initio molecular-dynamics simulations of doped phase-change materials. In Massobrio C, Du J, Bernasconi M, Salmon PS, editors, Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys. Springer. 2015. p. 441-456. (Springer Series in Materials Science ). doi: 10.1007/978-3-319-15675-0_16

Skelton, J. M. ; Lee, T. H. ; Elliott, S. R. / Ab initio molecular-dynamics simulations of doped phase-change materials. Molecular Dynamics Simulations of Disordered Materials : From Network Glasses to Phase-Change Memory Alloys. editor / Carlo Massobrio ; Jincheng Du ; Marco Bernasconi ; Philip S Salmon. Springer, 2015. pp. 441-456 (Springer Series in Materials Science ).

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AB - 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.

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

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

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