Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet
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 propertie...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | JPhys Energy |
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| Online Access: | https://doi.org/10.1088/2515-7655/accc54 |
| _version_ | 1797834750986027008 |
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| author | Timothy Q Hartnett Kyungtae Lee Prasanna V Balachandran |
| author_facet | Timothy Q Hartnett Kyungtae Lee Prasanna V Balachandran |
| author_sort | Timothy Q Hartnett |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-09T14:42:29Z |
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| id | doaj.art-900d8c2c6e3e45708142e2e1a226a1b2 |
| institution | Directory Open Access Journal |
| issn | 2515-7655 |
| language | English |
| last_indexed | 2024-04-09T14:42:29Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
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| series | JPhys Energy |
| spelling | doaj.art-900d8c2c6e3e45708142e2e1a226a1b22023-05-03T05:07:45ZengIOP PublishingJPhys Energy2515-76552023-01-015202401910.1088/2515-7655/accc54Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnetTimothy Q Hartnett0Kyungtae Lee1Prasanna V Balachandran2https://orcid.org/0000-0002-7496-5521Department of Material Science and Engineering, University of Virginia , Charlottesville, VA 22904, United States of AmericaDepartment of Material Science and Engineering, University of Virginia , Charlottesville, VA 22904, United States of AmericaDepartment of Material Science and Engineering, University of Virginia , Charlottesville, VA 22904, United States of America; Department of Mechanical and Aerospace Engineering, University of Virginia , Charlottesville, VA 22904, United States of AmericaRare-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.https://doi.org/10.1088/2515-7655/accc54high-entropy materialsintermetallic magnetsmulticaloric materialsdensity functional theorysolid-state cooling |
| spellingShingle | Timothy Q Hartnett Kyungtae Lee Prasanna V Balachandran Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet JPhys Energy high-entropy materials intermetallic magnets multicaloric materials density functional theory solid-state cooling |
| title | Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet |
| title_full | Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet |
| title_fullStr | Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet |
| title_full_unstemmed | Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet |
| title_short | Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet |
| title_sort | density functional theory study of energetics local chemical environment and magnetic properties in a high entropic mnnisi0 2ge0 2sn0 2al0 2ga0 2 intermetallic magnet |
| topic | high-entropy materials intermetallic magnets multicaloric materials density functional theory solid-state cooling |
| url | https://doi.org/10.1088/2515-7655/accc54 |
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