Structural and magnetic properties of SmCo5−XNiX intermetallic compounds

Towards Production of Cost-Effective Modification of SmCo5-Type Alloys Suitable for Permanent Magnets

“…A very interesting observation was that sometimes the atomic configuration that leads the system to the minimum energy is not the one that produces the maximum magnetization. In the case of the experimentally investigated SmCo 4 Ni stoichiometry, this is depicted since both the least energy and the atomic arrangement that maximizes the magnetization have been identified [73]. As depicted in previous results, introduction of Ni in the SmCo 5 system does not favor maximum magnetization.…”

“…A new boost in the research efforts in the SmCo 5 family of alloys was initiated by ab initio and other computational methods. The effect of partial substitution of Co by Ni on the crystal structure of the basic SmCo 5 compound has been investigated by computational methods [73][74][75][76][77][78][79] with the aim of determining the composition that will optimally stabilize the structure and maintain good magnetic properties at the same time. Ab initio atomistic simulations implemented using density functional theory calculations are a useful tool for determining the stability and other properties of intermetallic compounds.…”

“…Ab initio atomistic simulations implemented using density functional theory calculations are a useful tool for determining the stability and other properties of intermetallic compounds. For example, in the case of the SmCo 5−x Ni x series (x = 1-5), all possible crystallographic combinations of Co and Ni atoms in the hexagonal structure can be tried and relevant formation energies calculated [73]. A schematic illustration of four different cases of the unit cell of SmCoNi 4 is shown in Figure 7.…”

Crucial role of d−d Coulomb correlations in the magnetocaloric ferrimagnets Gd6(Mn1−xNguyen, Yang, Wang et al. 2024Phys. Rev. B2000View full textAdd to dashboardCite

“…In an isostructural RE-TM series, with RE varying from Ce-Yb for the same TM, the RE-TM exchange coupling is always ferromagnetic (FM) for light REs and antiferromagnetic (AFM) for heavy REs, but varying TM can also result in a competition of FM versus AFM order [10,11]. Many studies have carried out first-principles local spin-density approximation electronic structure calculations, without and with onsite Coulomb energy (LSDA and LSDA + U , where U is the onsite Coulomb energy) [12][13][14][15][16][17][18][19] as well as dynamic-mean-field theory (DMFT) calculations for understanding the magnetism of RE-TM alloys [20].…”

First-principles calculations of structural and magnetic properties of SmCo₃ alloys doped with transition metal elements

“…Landa等 [19] 通过第一性原理计算, 在SmCo 5 体系 中 用 Fe替 代 大 部 分 Co并 使 用 Ni作 为 热 力 学 稳 定 剂 , 产 生 了 具 有 优 异 磁 性 的 SmCoNiFe 3 合 金, 磁化强度与SmCo 5 合金相比从8.27 μ B 增至 10 μ B , 且具有高的居里温度和强的磁各向异性, 其 磁各向异性能大小约为Nd 2 Fe 14 B合金的两倍. 无 独有偶, Antoniou等 [20]…”