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Structure and dynamics of complex metallic alloys studied by numerical simulation

通过数值模拟研究复杂金属合金的结构和动力学

基本信息

批准号：
17507865
负责人：
Professor Dr. Hans-Rainer Trebin
金额：
--
依托单位：
Fakultät 8: Mathematik und Physik
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2006
资助国家：
德国
起止时间：
2005-12-31 至 2015-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/17507865?language=en
关键词：
Structure dynamics complex metallic alloys

项目摘要

In the previous period of the project we have studied on simplified model potentials, what features of atomic interactions lead to complex structure formation. Furthermore, by applying tiling models for cluster positions and lifting them to hyperspace we could establish a coarse-grained unified description for all ǫ-phases of Al-Pd-Mn, their basic phasonic defects and the form and motion of their metadislocations. In the present project period we intend to determine – in close cooperation with experimentalists – the structural details on an atomistic scale. Data for atomic positions of the basic ξ- and ǫ6-phases, their pentagon-nonagon phason defects and their metadislocation cores gained from x-ray scattering and by high resolution transmission electron microscopy will be refined by a combination of molecular dynamics and ab-initio simulations. Furthermore, on a series of Mg-Zn compounds with increasing structural complexity, the influence of this complexity on atomic dynamics shall be investigated by numerical calculations of observables like the dynamical structure factors. Support to other partners will also be given in the structure determination of clathrates. Prerequisites for the classical simulations are careful determinations of interaction potentials whose parameters partially will be fitted to results of quantum mechanical ab-initio calculations.

在项目的前一阶段，我们研究了简化模型势，原子相互作用的哪些特征导致复杂结构的形成。此外，通过对团簇位置应用平铺模型并将其提升到超空间，我们可以对Al-Pd-Mn的所有α-相、它们的基本相缺陷以及它们的位错的形式和运动建立一个粗粒度的统一描述。在目前的项目期间，我们打算确定-与实验人员密切合作-原子尺度上的结构细节。基本的α-和α-6-阶段，他们的五边形，九角形相子缺陷和他们的亚位错核心从X-射线散射和高分辨率透射电子显微镜获得的原子位置的数据将通过分子动力学和从头算模拟的组合进行细化。此外，在一系列结构复杂性增加的Mg-Zn化合物上，这种复杂性对原子动力学的影响将通过对动力学结构因子等可观测量的数值计算来研究。还将在确定包合物结构方面向其他合作伙伴提供支持。经典模拟的前提是仔细确定相互作用势，其参数部分将拟合量子力学从头计算的结果。