作者
Timothy Q Hartnett, Kyungtae Lee, Prasanna V Balachandran
发表日期
2023/4/20
期刊
Journal of Physics: Energy
卷号
5
期号
2
页码范围
024019
出版商
IOP Publishing
简介
Rare-earth-free magnetostructural MnNiSi-based solid solutions are considered as promising candidates for solid-state cooling applications. In this paper, we use density functional theory calculations to study the energetics, variations in atomic displacements and bond length, and magnetic properties of high-entropic, intermetallic MnNi-X (X= Si 0.2 Ge 0.2 Sn 0.2 Al 0.2 Ga 0.2) magnet in both the low-symmetry Pnma and high-symmetry structures, where we confine the large configurational entropy to the non-magnetic X-site of the compound. Our calculations reveal that the high-entropic chemical substitution of Si 0.2 Ge 0.2 Sn 0.2 Al 0.2 Ga 0.2 in the X-site carry fingerprints that favor a reduction in magnetostructural transition temperature with minimal impact of total magnetization. These results motivate a promising path of high-entropic X-site substitutions to tune the magnetostructural properties of MnNiSi …