Fe2C- and Mn2(W/Mo)B4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search

被引：4

作者：

Vishina, Alena ^{[1
]}

Eriksson, O. ^{[1
,2
]}

Herper, H. C. ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden

[2] Orebro Univ, Sch Sci & Technol, Orebro, Sweden

来源：

MATERIALS RESEARCH LETTERS | 2023年 / 11卷 / 01期

基金：

瑞典研究理事会;

关键词：

Permanent magnet; rare-earth-free; high-throughput; data-mining; DFT; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; APPROXIMATION; MORPHOLOGY; CRYSTAL; ENERGY; MODEL;

D O I：

10.1080/21663831.2022.2117576

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A high-throughput and data-mining search for rare-earth-free permanent magnets is reported for materials containing a 3d and p-element of the Periodic Table. Three of the most promising compounds, Fe 2 C, Mn2MoB4 , and Mn2WB4, were investigated in detail by ab initio electronic structure theory coupled to atomistic spin-dynamics. For these systems doping protocols were also investigated and, in particular, (Fe0.75X0.25)(2) C (X = Mn, Cr, V, and Ti), Mn2XB4 (X = Mo and W) along with Mn 2 (X0.5Y0.5)B-4 (X,Y = Mo, W, Ta, Cr) are suggested here as promising candidates for applications as permanent magnets. [GRAPHICS] IMPACT STATEMENT Several promising high-performance rare-earth-free permanent magnets have been found as a result of an ab initio high-throughput search. Alteration proposed to improve their stability and magnetic properties.

引用

页码：76 / 83

页数：8