Essajai Rida, Benhouria Younes, Rachadi Abdeljalil, Qjani Mbarek, Mzerd Ahmed, Hassanain Najem
Group of STCE-Energy Research Center (ERC), Faculty of Science, Mohammed V University B. P. 1014 Rabat Morocco
Laboratory of Physics of Materials and Modeling of Systems, (LP2MS), Unit Associated with CNRST-URAC 08, Faculty of Science, University Moulay Ismail, Physics Department B. P. 11201 Meknes Morocco.
RSC Adv. 2019 Jul 16;9(38):22057-22063. doi: 10.1039/c9ra03047f. eCollection 2019 Jul 11.
Studying the shape-dependent structural and magnetic properties of nanoparticles is one of the most necessary scientific challenges in order to match these nano-objects for adequate applications. In this research paper, the shape effect of iron nanoparticles (FeNPs) on structural and magnetic properties was investigated on the basis of a combination of Molecular Statics (MS) and Monte Carlo (MC) simulations. To this end, three kinds of FeNP shapes (such as spherical, planar and rod) in an equal volume have been considered. The coordination number distribution of FeNPs obtained from the data extracted by MS simulations was exploited for performing MC simulations on the familiar Ising model. The numerical findings obtained showed that the structural stability, the Curie temperature as well as the shape of the hysteresis loop are correlated with the FeNP shape.
研究纳米颗粒的形状依赖性结构和磁性特性是使这些纳米物体适用于适当应用的最必要科学挑战之一。在本研究论文中，基于分子静力学（MS）和蒙特卡罗（MC）模拟相结合的方法，研究了铁纳米颗粒（FeNPs）的形状对其结构和磁性特性的影响。为此，考虑了等体积的三种FeNP形状（如球形、平面形和棒形）。利用从MS模拟提取的数据获得的FeNPs的配位数分布，在熟悉的伊辛模型上进行MC模拟。所获得的数值结果表明，结构稳定性、居里温度以及磁滞回线的形状与FeNP形状相关。
