Paket 1 "Fe-Pd-X Thin Film-Polymer Composites for Sensor Applications" - Ab initio evaluation of phase stability, magnetism and twon boundary mobility in ternary Fe-based shape memory materials

套餐 1“用于传感器应用的 Fe-Pd-X 薄膜聚合物复合材料”- 三元铁基形状记忆材料的相稳定性、磁性和两边界迁移率从头计算

• 批准号: 77494049
• 负责人: Privatdozent Dr. Markus Gruner
• 金额: --
• 依托单位: Arbeitsgruppe Elektronische und magnetische Eigenschaften von Vielteilchensystemen
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/77494049?language=en
• 关键词: Paket; Fe; Pd; Thin; Film

First principles calculations of ternary Fe-Pd-X and Fe-Pt-X alloys are performed in order to find new compositions with optimized intrinsic properties related to the magnetic shape memory effect observed in these materials. Special emphasis will be made on the impact of magnetic excitations on structure and lattice dynamics as well as the specific influence of a third element on the interplay between between static displacements, magnetic excitations and martensitic transformation. In addition, large scale ab initio simulations will be carried out in order to gain fundamental understanding of origin of the large static displacements in disordered Fe-Pd and their relationship to the magnetic shape memory behavior. The work will concentrate on the elements Pt, Ga and Ge, which enhance the static displacements, the elements Mn and Cr, which enhance the magnetic excitations, as well as Cu, Ag and Au, which effectively allow the optimization of the Fe-content, while maintaining a specific valence electron concentration. This project is part of the joint collaboration Fe-Pd-X thin film-polymer composites for sensor applications.

为了找到具有与这些材料中观察到的磁形状记忆效应相关的优化固有特性的新组合物，进行了三元Fe-PD-X和Fe-PT-X合金的第一原理计算。将特别强调磁激发对结构和晶格动力学的影响，以及第三个元素对静态位移，磁激励和骨气转化之间相互作用的特定影响。此外，将进行大规模的AB审核模拟，以获得对无序的Fe-PD中大静态位移的起源的基本理解及其与磁性记忆行为的关系。这项工作将集中于PT，GA和GE的元素，从而增强了静态位移，元素MN和CR，从而增强了磁激发以及CU，AG和AU，从而有效地允许Fe-Content优化特定的价电子浓度。该项目是用于传感器应用的联合协作FE-PD-X薄膜聚合物复合材料的一部分。