Modeling and experimental studies of Hf-doped nanocrystalline SmCo7 alloys. Issue 41 (6th October 2016)

• Record Type: Journal Article
• Authors: Hua, Gang; Song, Xiaoyan; Tang, Fawei; Liu, Dong; Wang, Dongxin; Wang, Haibin; Liu, Xuemei
• Is Part Of: CrystEngComm. Volume 18:Issue 41(2016)
• Page Start: 8080
• Page End: 8088
• Publication Date: 2016-10-06
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c6ce01439a
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : The effects of Hf doping on the stability and magnetic properties of the metastable SmCo7 were studied by combining first-principles calculations and experiments. The TbCu7 -type phase can be stabilized by Hf occupying the Co-2e sites. Abstract : By combining first-principles calculations and experiments, the effects of Hf doping on the stability and magnetic properties of the metastable SmCo7 alloy were studied. It is found that the single TbCu7 -type phase can be stabilized well by Hf doping when the Co-2e sites are occupied in the lattice structure. However, if Hf occupies the Co-3g sites, destabilization of the SmCo7 phase may occur. Moreover, Hf doping changes the partial density of states of Sm atoms in the vicinity of Co-2e sites, which causes a decrease in the net magnetic moments and hence a decrease in the saturation magnetization. The experimental results confirmed the calculation results of the phase stability and magnetic performance of the Hf-doped SmCo7 alloys.