基于密度泛函理论及虚晶近似的(PrxSm1?x)2(Co0.7Cu0.2Fe0.1)17 (x = 0~0.2)磁性研究
Study of (PrxSm1?x)2(Co0.7Cu0.2Fe0.1)17 (x = 0~0.2) Based on Density Functional Theory and Virtual Crystal Approximation
DOI: 10.12677/ms.2024.146087, PDF,    科研立项经费支持
作者: 何 刚：西南科技大学，计算机科学与技术学院，四川 绵阳；朱晓宇*：西南应用磁学研究所，四川 绵阳；竹文坤, 何嵘：西南科技大学，国防科技与核科学技术学院，四川 绵阳
关键词: 第一性原理；虚晶近似；波尔磁矩；(PrxSm1?x)2(Co0.7Cu0.2Fe0.1)17；First-Principles； Virtual Crystal Approximation； Bohr Magnetic Moment； (PrxSm1?x)2(Co0.7Cu0.2Fe0.1)17
摘要: Sm2Co17作为第二代高磁密度材料得到广泛关注，研究表明，基于Sm2Co17的镨(Pr)、铜(Cu)、铁(Fe)四元掺杂能显著提升其磁性能，为研究不同镨掺杂浓度对Sm2Co17磁性影响，本文基于第一性原理密度泛函理论、平面波赝势及虚晶近似法，结合CASTEP软件包，使用LDA + U并进行自旋极化计算，研究了镨(Pr)、铜(Cu)、铁(Fe)元素替位掺杂Sm2Co17体系：(PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17的体系能量、分态密度、波尔磁矩等性质，研究表明，(PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17体系的总态密度在−40 eV附近主要由S轨道贡献，总态密度在−20 eV附近主要由P轨道贡献，镨(Pr)掺杂对D轨道和F轨道贡献最大，铜(Cu)、铁(Fe)元素掺杂对S轨道、P轨道和F轨道贡献较大，而F轨道贡献则来自于镨(Pr)且其自旋向下的密度远高于其自旋向上的密度，同时，随着镨元素掺杂比例的提高，体系总能量在逐步降低，说明体系更加稳定，同时，随着掺杂比例的不断变化，体系的波尔磁矩结果呈现波动特性，在x = 0.1时，(PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17呈现出更低的体系总能量和更高的波尔磁矩，说明镨(Pr)掺杂比例10%时(PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17体系具有更优的磁性能，本文的研究有助于优化钐钴四元掺杂永磁体的设计。
Abstract: Sm2Co17 as a second-generation high magnetic density material has received wide attention, and studies have shown that praseodymium (Pr), copper (Cu), iron (Fe) quaternary doping based on Sm2Co17 can significantly enhance its magnetic properties, in order to study the effect of different praseodymium doping concentration on the magnetic properties of Sm2Co17, this paper is based on the first-principles density functional theory, plane-wave artifacts and virtual crystal approximation method, combined with CASTEP software package, using LDA+U and spin-polari- zation calculations, the system energy, fractional density, and Bohr magnetic moment of the praseodymium (Pr), copper (Cu), and iron (Fe) elemental substitution-doped Sm2Co17 system: (PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17 are investigated, which show that the system energy, fractional density, and Bohr magnetic moment of the (PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17 system is mainly contributed by the s-orbitals near −40 eV and the P-orbitals near −20 eV, praseodymium (Pr) doping contributes the most to the D-orbitals and F-orbitals, and copper (Cu) and iron (Fe) elemental doping contributes to the S-orbitals, P-orbitals and F-orbitals. The F-orbital contribution is from praseodymium (Pr) and its spin-down density is much higher than its spin-up density. Meanwhile, with the increase of praseodymium doping ratio, the total energy of the system is decreasing, which indicates that the system is more stable, meanwhile, with the continuous change of the doping ratio, the result of the system’s Bohr magnetic moment shows fluctuating characteristics, and at x = 0.1, (PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17 presents lower total system energy and higher Bohr magnetic moment, indicating that the (PrxSm1−x)2(Co0.7Cu0.2Fe0.1)17 system has a better magnetic property when praseodymium (Pr) doping ratio is 10%, and the research in this paper helps to optimize the design of samarium cobalt quaternary doped permanent magnets.
文章引用：何刚, 朱晓宇, 竹文坤, 何嵘. 基于密度泛函理论及虚晶近似的(PrxSm1?x)2(Co0.7Cu0.2Fe0.1)17 (x = 0~0.2)磁性研究[J]. 材料科学, 2024, 14(6): 791-800. https://doi.org/10.12677/ms.2024.146087

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