Mn掺杂对Co(Mn)合金局部自旋矩和层错能的影响

IF 2.6 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Magnetochemistry Pub Date : 2023-05-23 DOI:10.3390/magnetochemistry9060138

Kayla Cole-Piepke, P. Nakarmi, A. Koenig, G. Thompson, T. Mewes, C. Mewes, R. Noebe, A. Leary

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引用次数: 0

摘要

我们报告了第一性原理计算的结果，研究了与纯面心立方Co相比，Mn掺杂对Co95.8Mn4.2和Co91.6Mn8.4体系的局部矩和层错能(sfe)的影响。我们开发了一个超级单体，以保持计算的周期性，提供简单的弛豫机制，并允许容易扩展以适应不同浓度的Mn。在铁磁和非磁两种状态下，对松弛和非松弛系统进行了广义SFE的计算。分析表明，磁矩的波动与系统的松弛状态和故障状态密切相关。在含有Mn的体系中，我们观察到SFE与超级单体中Mn原子相对于层错界面的位置和这些原子的强感应磁矩有关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys

We report on the results of first principles calculations investigating the influences of Mn doping on the local moments and stacking fault energies (SFEs) in the Co95.8Mn4.2 and Co91.6Mn8.4 systems as compared to pure face-centered cubic Co. A supercell was developed to maintain periodicity in calculations, provide a simple relaxation mechanism, and allow for easy expansion to accommodate different concentrations of Mn. Calculations to determine the generalized SFE were performed on relaxed and non-relaxed systems in both ferromagnetic and nonmagnetic states. Analysis revealed fluctuations in the magnetic moments that are closely tied to the relaxation state and faulting state of the system. In the case of systems containing Mn, we observed a dependence of the SFE on the location of the Mn atom(s) within the supercell relative to the stacking fault interface and a strong induced magnetic moment for these atoms.

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来源期刊

Magnetochemistry Chemistry-Chemistry (miscellaneous)

CiteScore

3.90

自引率

11.10%

发文量

145

审稿时长

11 weeks

期刊介绍： Magnetochemistry (ISSN 2312-7481) is a unique international, scientific open access journal on molecular magnetism, the relationship between chemical structure and magnetism and magnetic materials. Magnetochemistry publishes research articles, short communications and reviews. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.