Chemical bonding in complex metallic alloys

该提案是Paketantrag“复杂金属合金的物理特性（PPCMA）”的一部分。Paketantrag将复杂金属合金（CMA）作为材料科学的一个新领域，其主要目的是确定和理解CMA相的化学键合和物理性质之间的关系。Paketantrag在科学上补充了欧洲卓越CMA网络及其延续的欧洲金属合金和化合物开发中心（C-MAC）。该提案集中在两个方向上。我们将对Ir-Ga、Rh-Ga二元系以及Al-Mg-Zn三元系进行相图研究，目的是寻找具有不同结构无序度的新CMA。几个CMA相的晶体结构将在允许进一步应用量子化学计算的水平上进行研究。在选定的CMA化学键将采用电子局域化方法进行分析。

This proposal is part of the Paketantrag “Physical Properties of Complex Metallic Alloys (PPCMA)”. The Paketantrag addresses Complex Metallic Alloys (CMAs) as a novel field in materials science with the primary aim to determine and understand the relationship between chemical bonding and physical properties of the CMA phases. The Paketantrag scientifically complements the European Network of Excellence CMA and its continuation in form of the European Centre for Development of Metallic Alloys and Compounds (C-MAC).The proposal is focussed on the two directions. Phase diagram investigations of the binary systems Ir-Ga, Rh-Ga as well as the ternary system Al-Mg-Zn will be performed with the goal to find new CMA with the different level of structural disorder. The crystal structures of several CMA phases will be investigated on the level allowing further application of the quantum chemical calculations. Chemical bonding in selected CMA will be analysed employing the electron localizability approach.