磁态变化下α-Fe中位错-杂质相互作用的反转

IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Franco Moitzi , Lorenz Romaner , Andrei V. Ruban , Swarnava Ghosh , Markus Eisenbach , Oleg E. Peil
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引用次数: 0

摘要

在这项工作中,我们用从头算方法研究了各种三维元素-V, Cr, Mn, Cu, Ni和Co -in和α-Fe中约1/2 < 111 >螺位错的位错-杂质相互作用能及其分布。我们考虑铁磁和顺磁状态,后者通过无序局部矩模型和自旋波方法建模。我们的研究结果表明:(1)与取代杂质的尺寸失配效应相比,磁效应更大;(2)位错-杂质相互作用依赖于基体的磁性状态和热晶格膨胀。特别是Cu从铁磁态的磁心吸引变为顺磁态的斥力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Inversion of dislocation-impurity interactions in α-Fe under magnetic state changes
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2111 screw dislocations in α-Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.
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来源期刊
Scripta Materialia
Scripta Materialia 工程技术-材料科学:综合
CiteScore
11.40
自引率
5.00%
发文量
581
审稿时长
34 days
期刊介绍: Scripta Materialia is a LETTERS journal of Acta Materialia, providing a forum for the rapid publication of short communications on the relationship between the structure and the properties of inorganic materials. The emphasis is on originality rather than incremental research. Short reports on the development of materials with novel or substantially improved properties are also welcomed. Emphasis is on either the functional or mechanical behavior of metals, ceramics and semiconductors at all length scales.
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