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Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
Advanced Materials Interfaces ( IF 4.3 ) Pub Date : 2020-07-15 , DOI: 10.1002/admi.202000862 Ever A. Velásquez 1 , Johan Mazo‐Zuluaga 2 , Edwin Tangarife 3 , José Mejía‐López 4
Advanced Materials Interfaces ( IF 4.3 ) Pub Date : 2020-07-15 , DOI: 10.1002/admi.202000862 Ever A. Velásquez 1 , Johan Mazo‐Zuluaga 2 , Edwin Tangarife 3 , José Mejía‐López 4
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In this study, the power of first‐principles methods along with molecular dynamics and atomistic Monte Carlo simulations is employed to elucidate the effects of the structural relaxation on the exchange bias (EB) behavior of FeF2/Fe core/shell nanoparticles. The effects of the crystalline phase are also explored by studying the EB features on the related nanoparticles modeled through simple cubic, body centered cubic, and face centered cubic systems. The results indicate that effects of both structural relaxation and crystalline phase on the EB phenomenon are crucial. Noticeable differences are found in the quantitative and qualitative results, as well as in conclusions from studies which, for the sake of simplicity, have used simple cubic crystalline structures for modeling the sample of study instead of its own crystalline model. To compare these results with experimental systems, hysteresis behaviors under field cooling procedures and for a sample made up by a particle diameter distribution D = 4.3 ± 0.7 nm, which is easily affordable at present, are presented. In that sense, this study raises a warning about the conclusions derived from previous works, and offers a suggestion to pay close attention to both the crystalline model and the structural relaxation of the nanoparticle systems exhibiting EB effects.
中文翻译：
FeF2 / Fe核/壳纳米粒子中交换弛豫现象的结构弛豫和结晶相效应
在这项研究中，利用第一性原理方法的强大功能以及分子动力学和原子蒙特卡罗模拟来阐明结构弛豫对FeF 2的交换偏压（EB）行为的影响。/ Fe核/壳纳米粒子。通过研究通过简单立方，体心立方和面心立方系统建模的相关纳米粒子的EB特性，也探索了结晶相的影响。结果表明，结构弛豫和结晶相对EB现象的影响至关重要。在定量和定性结果以及研究结论中都发现了明显的差异，为简单起见，研究结论使用简单的立方晶体结构代替了自己的晶体模型来对研究样品进行建模。为了将这些结果与实验系统进行比较，在现场冷却程序下以及由粒径分布D组成的样品的磁滞行为介绍了目前很容易买到的= 4.3±0.7 nm。从这个意义上讲，这项研究对先前工作得出的结论提出了警告，并提出了一个建议，即要密切注意表现出EB效应的纳米粒子系统的晶体模型和结构弛豫。
更新日期：2020-09-11
中文翻译：
FeF2 / Fe核/壳纳米粒子中交换弛豫现象的结构弛豫和结晶相效应
在这项研究中，利用第一性原理方法的强大功能以及分子动力学和原子蒙特卡罗模拟来阐明结构弛豫对FeF 2的交换偏压（EB）行为的影响。/ Fe核/壳纳米粒子。通过研究通过简单立方，体心立方和面心立方系统建模的相关纳米粒子的EB特性，也探索了结晶相的影响。结果表明，结构弛豫和结晶相对EB现象的影响至关重要。在定量和定性结果以及研究结论中都发现了明显的差异，为简单起见，研究结论使用简单的立方晶体结构代替了自己的晶体模型来对研究样品进行建模。为了将这些结果与实验系统进行比较，在现场冷却程序下以及由粒径分布D组成的样品的磁滞行为介绍了目前很容易买到的= 4.3±0.7 nm。从这个意义上讲，这项研究对先前工作得出的结论提出了警告，并提出了一个建议，即要密切注意表现出EB效应的纳米粒子系统的晶体模型和结构弛豫。
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