Experimental and theoretical studies of phase-change Ge-Sb-Te alloys in the liquid state

液态相变Ge-Sb-Te合金的实验与理论研究

• 批准号: 230710114
• 负责人: Dr. Ivan Kaban
• 金额: --
• 依托单位: Dipartimento di Fisica
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/230710114?language=en
• 关键词: Experimental; theoretical; studies; phase; change

The overall goal of this investigation is to bring about a general understanding of the structural and dynamical properties of Ge-Sb-Te phase-change alloys in the liquid phase and of their behaviour on the atomic scale as a function of composition and temperature. These goals will contribute to the comprehension of the phase-change phenomenon, which is of high importance for the physics of liquid semiconductors and for the development of phase-change materials with tailored properties for applications in non-volatile data storage media. The project goals will be achieved by a combination of state-of-the-art experimental methods, such as high-energy synchrotron X-ray diffraction, X-Ray absorption spectroscopy, neutron diffraction, viscometry, and densitometry, and modelling techniques, such as ab initio molecular dynamics simulations based on density functional theory and reverse Monte-Carlo simulations. The effects of electronic excitations on the transition from the crystalline to the supercooled liquid phase will also be studied by ab initio molecular dynamics simulations. Insight on the melting, amorphization and crystallization of Ge-Sb-Te alloys will be provided by a comparative analysis of our results with existing experimental and theoretical work on the amorphous and crystalline phases.

这项调查的总体目标是带来的Ge-Sb-Te相变合金在液相中的结构和动力学性质的一般理解和它们的行为在原子尺度上作为组成和温度的函数。这些目标将有助于理解的相变现象，这是非常重要的液体半导体的物理学和开发的相变材料与定制的属性，在非易失性数据存储介质中的应用。项目目标将通过结合最先进的实验方法来实现，如高能同步加速器X射线衍射、X射线吸收光谱、中子衍射、粘度计和密度测定法，以及建模技术，如基于密度泛函理论的从头算分子动力学模拟和反向蒙特-卡罗模拟。电子激发从结晶过渡到过冷液相的影响也将通过从头算分子动力学模拟进行研究。洞察Ge-Sb-Te合金的熔化，非晶化和结晶将提供我们的结果与现有的实验和理论工作的非晶相和结晶相的比较分析。

项目成果

Experimental and ab initio molecular dynamics study of the structure and physical properties of liquid GeTe

• DOI: 10.1103/physrevb.96.054204
• 发表时间: 2017-08
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: H. Weber;Mathias Schumacher;P. Jóvári;Y. Tsuchiya;W. Skrotzki;R. Mazzarello;I. Kaban