Creation of Defect Phase Diagrams for Ordered Laves Phases

该提案的目标是在亚琛工业大学的Sandra Korte-Kerzel教授和不列颠哥伦比亚大学（UBC）的Chad Sinclair教授的团队之间建立第一次在“缺陷相图”领域的合作。相图是材料科学家和工程师最重要的工具之一，有助于指导材料化学和加工条件的正确选择，以获得所需的性能。通常，这样的图忽略了在所有工程材料中普遍存在的缺陷（例如位错、晶界、表面）的存在。对于晶体材料来说，这样的缺陷会破坏晶体的对称性，因此与块状晶体的预测相比，会有不同的行为。如果缺陷的独特行为可以被利用，它可以用来更好地调整材料性能，用于广泛的应用。这项工作将结合两个研究团队的专业知识，亚琛工业大学的实验专业知识和UBC正在开发和部署的计算工具。目的是为亚琛工业大学目前正在深入研究的一种特殊形式的有序叶相开发缺陷相图。

The goal of this proposal is to establish a first collaboration between the team of Prof. Sandra Korte-Kerzel at RWTH Aachen and Prof. Chad Sinclair at The University of British Columbia (UBC) in the area of 'defect phase diagrams'. Phase diagrams are one of the most important tools to materials scientists and engineers, helping to guide the proper choice of material chemistry and processing conditions to attain desired properties. Classically, such diagrams are ignorant of the presence of defects (e.g. dislocations, grain boundaries, surfaces) that are ubiquitous in all engineering materials. For crystalline materials such defects break the crystal symmetry and therefore can have a distinct behaviour compared to what would be predicted for the bulk crystal. If the distinct behaviour of defects can be harnessed it can be used to better tune material properties for a wide range of applications. This work will combine the expertise of the two research teams, the experimental expertise at RWTH Aachen with the computational tools being developed and deployed at UBC. The aim will be to develop defect phase diagrams for a particular form of ordered laves phase currently under intense study at RWTH Aachen.