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Interaction of interstitial solid-solution impurities and dislocation motion in body-centered cubic metals

体心立方金属中间隙固溶杂质与位错运动的相互作用

基本信息

批准号：
271954546
负责人：
Dr. Christian Brandl
金额：
--
依托单位：
Department of Mechanical Engineering
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2015
资助国家：
德国
起止时间：
2014-12-31 至 2018-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/271954546?language=en
关键词：
Interaction interstitial solid solution impurities

项目摘要

The development of novel materials for high-temperature applications also entails the knowledge of 1) the fundamental mechanisms responsible for materials mechanical behavior and 2) how does the materials composition modify these mechanisms. The motion of these dislocations and the mutual interaction of dislocations amongst themselves and with impurities govern the macroscopic strength, toughness and deformation behavior in metals on the fundamental level. An integrated simulation approach at the atomic scale, which complementary uses electronic-structure calculations and molecular dynamics (MD) simulations, will address such defect motion and interaction in chromium with interstitial impurities, which limit the room-temperature ductility of technical pure chromium. The proposed work addresses the impurity induced room-temperature brittleness of Cr with the long-term perspective to develop a path forward how it can be overcome. The required interatomic potentials for the MD studies will be developed on the basis of existing and established semi-empirical potentials. MD simulations will be used to explore the correlations between the defect structures, dislocation motion and association with static materials parameters. Together with the dependence of the material parameters on the impurity content deduced from quantum-mechanical simulation, this work will enhance our understanding on the effect of interstitial impurities and chemical composition, in general, on the dislocation processes in body-centered cubic metals.

开发用于高温应用的新型材料还需要了解1）负责材料机械行为的基本机制和2）材料成分如何改变这些机制。这些位错的运动以及位错之间和与杂质之间的相互作用在基本水平上决定了金属的宏观强度、韧性和变形行为。在原子尺度上的综合模拟方法，补充使用电子结构计算和分子动力学（MD）模拟，将解决这种缺陷运动和铬与间隙杂质的相互作用，这限制了技术纯铬的室温延展性。拟议的工作解决了杂质引起的室温脆性的铬与长期的角度来看，开发一条前进的道路，如何克服它。MD研究所需的原子间势将在现有和已建立的半经验势的基础上开发。MD模拟将用于探索缺陷结构，位错运动和静态材料参数之间的相关性。再加上量子力学模拟推导出的杂质含量的材料参数的依赖性，这项工作将提高我们的理解的间隙杂质和化学成分的影响，一般来说，在体心立方金属的位错过程。