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Applied Physics Letters / Volume 94 / Issue 25 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 94, 251905 (2009); http://dx.doi.org/10.1063/1.3157166 (3 pages)

Structure of liquid phase change material AgInSbTe from density functional/molecular dynamics simulations

J. Akola1,2,3 and R. O. Jones1

1Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany
2Nanoscience Center, Department of Physics, P.O. Box 35, FI-40014 University of Jyväskylä, Finland
3Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland

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(Received 20 April 2009; accepted 28 May 2009; published online 23 June 2009)

The liquid phase of the AgInSbTe phase change material Ag3.5In3.8Sb75.0Te17.7 has been studied using molecular dynamics/density functional simulations. The calculated structure factor and total pair distribution function agree very well with high-energy x-ray diffraction measurements. We find that: (a) there are signs of medium-range order, (b) Ag and In prefer to be near Te rather than Sb atoms, and promote octahedral coordination in association with Te, (c) Ag is the most mobile element, has the shortest bonds (2.8–2.9 Å) and the highest coordination (5.5), and is anionic with the largest effective charge, and (d) there are few cavities (4% of volume).

© 2009 American Institute of Physics

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KEYWORDS and PACS

Keywords

antimony compounds, chalcogenide glasses, density functional theory, indium compounds, molecular dynamics method, phase change materials, silver compounds, tellurium compounds, X-ray diffraction

PACS

  • 61.20.Ja

    Computer simulation of liquid structure

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3157166

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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