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.

对三元 Fe-Pd-X 和 Fe-Pt-X 合金进行第一性原理计算，以便找到具有与这些材料中观察到的磁性形状记忆效应相关的优化固有特性的新成分。将特别强调磁激励对结构和晶格动力学的影响，以及第三元素对静态位移、磁激励和马氏体转变之间相互作用的具体影响。此外，还将进行大规模从头计算模拟，以便从根本上了解无序 Fe-Pd 中大静态位移的起源及其与磁性形状记忆行为的关系。这项工作将集中于增强静态位移的元素 Pt、Ga 和 Ge，增强磁激发的元素 Mn 和 Cr，以及有效优化 Fe 含量同时保持特定价电子浓度的 Cu、Ag 和 Au。该项目是用于传感器应用的 Fe-Pd-X 薄膜聚合物复合材料联合合作的一部分。