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

被引：21

作者：

Akola, J. ^{[1
,2
,3
]}

Jones, R. O. ^{[1
]}

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[2] Univ Jyvaskyla, Dept Phys, Nanosci Ctr, FI-40014 Jyvaskyla, Finland

[3] Tampere Univ Technol, Dept Phys, FI-33101 Tampere, Finland

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 25期

关键词：

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

D O I：

10.1063/1.3157166

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The liquid phase of the AgInSbTe phase change material Ag(3.5)In(3.8)Sb(75.0)Te(17.7) 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 A degrees) and the highest coordination (5.5), and is anionic with the largest effective charge, and (d) there are few cavities (4% of volume).

引用

页数：3

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