Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet
| Autor: | Timothy Q Hartnett, Kyungtae Lee, Prasanna V Balachandran |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | JPhys Energy, Vol 5, Iss 2, p 024019 (2023) |
| Druh dokumentu: | article |
| ISSN: | 2515-7655 45708142 |
| DOI: | 10.1088/2515-7655/accc54 |
| Popis: | 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 $P6_3/mmc$ 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-based solid solutions. |
| Databáze: | Directory of Open Access Journals |
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