Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys
We report on the results of first principles calculations investigating the influences of Mn doping on the local moments and stacking fault energies (SFEs) in the Co<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | Magnetochemistry |
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| Online Access: | https://www.mdpi.com/2312-7481/9/6/138 |
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| author | Kayla Cole-Piepke Prabandha Nakarmi Alicia Koenig Gregory B. Thompson Tim Mewes Claudia Mewes Ronald Noebe Alex Leary |
| author_facet | Kayla Cole-Piepke Prabandha Nakarmi Alicia Koenig Gregory B. Thompson Tim Mewes Claudia Mewes Ronald Noebe Alex Leary |
| author_sort | Kayla Cole-Piepke |
| collection | DOAJ |
| description | We report on the results of first principles calculations investigating the influences of Mn doping on the local moments and stacking fault energies (SFEs) in the Co<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>95.8</mn></mrow></msub></semantics></math></inline-formula>Mn<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>4.2</mn></mrow></msub></semantics></math></inline-formula> and Co<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>91.6</mn></mrow></msub></semantics></math></inline-formula>Mn<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>8.4</mn></mrow></msub></semantics></math></inline-formula> systems as compared to pure face-centered cubic Co. A supercell was developed to maintain periodicity in calculations, provide a simple relaxation mechanism, and allow for easy expansion to accommodate different concentrations of Mn. Calculations to determine the generalized SFE were performed on relaxed and non-relaxed systems in both ferromagnetic and nonmagnetic states. Analysis revealed fluctuations in the magnetic moments that are closely tied to the relaxation state and faulting state of the system. In the case of systems containing Mn, we observed a dependence of the SFE on the location of the Mn atom(s) within the supercell relative to the stacking fault interface and a strong induced magnetic moment for these atoms. |
| first_indexed | 2024-03-11T02:13:09Z |
| format | Article |
| id | doaj.art-140e61eb31f14c59ad234604a1760e91 |
| institution | Directory Open Access Journal |
| issn | 2312-7481 |
| language | English |
| last_indexed | 2024-03-11T02:13:09Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Magnetochemistry |
| spelling | doaj.art-140e61eb31f14c59ad234604a1760e912023-11-18T11:21:43ZengMDPI AGMagnetochemistry2312-74812023-05-019613810.3390/magnetochemistry9060138Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) AlloysKayla Cole-Piepke0Prabandha Nakarmi1Alicia Koenig2Gregory B. Thompson3Tim Mewes4Claudia Mewes5Ronald Noebe6Alex Leary7Department of Physics and Astronomy, The University of Alabama, Tuscaloosa, AL 35487, USADepartment of Physics and Astronomy, The University of Alabama, Tuscaloosa, AL 35487, USADepartment of Metallurgical and Materials Engineering, The University of Alabama, Tuscaloosa, AL 35487, USADepartment of Metallurgical and Materials Engineering, The University of Alabama, Tuscaloosa, AL 35487, USADepartment of Physics and Astronomy, The University of Alabama, Tuscaloosa, AL 35487, USADepartment of Physics and Astronomy, The University of Alabama, Tuscaloosa, AL 35487, USAMaterials and Structures Division, NASA Glenn Research Center, Cleveland, OH 44135, USAMaterials and Structures Division, NASA Glenn Research Center, Cleveland, OH 44135, USAWe report on the results of first principles calculations investigating the influences of Mn doping on the local moments and stacking fault energies (SFEs) in the Co<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>95.8</mn></mrow></msub></semantics></math></inline-formula>Mn<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>4.2</mn></mrow></msub></semantics></math></inline-formula> and Co<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>91.6</mn></mrow></msub></semantics></math></inline-formula>Mn<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mrow><mn>8.4</mn></mrow></msub></semantics></math></inline-formula> systems as compared to pure face-centered cubic Co. A supercell was developed to maintain periodicity in calculations, provide a simple relaxation mechanism, and allow for easy expansion to accommodate different concentrations of Mn. Calculations to determine the generalized SFE were performed on relaxed and non-relaxed systems in both ferromagnetic and nonmagnetic states. Analysis revealed fluctuations in the magnetic moments that are closely tied to the relaxation state and faulting state of the system. In the case of systems containing Mn, we observed a dependence of the SFE on the location of the Mn atom(s) within the supercell relative to the stacking fault interface and a strong induced magnetic moment for these atoms.https://www.mdpi.com/2312-7481/9/6/138first principles calculationsdensity functional theorystacking fault energiesmagnetic alloys |
| spellingShingle | Kayla Cole-Piepke Prabandha Nakarmi Alicia Koenig Gregory B. Thompson Tim Mewes Claudia Mewes Ronald Noebe Alex Leary Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys Magnetochemistry first principles calculations density functional theory stacking fault energies magnetic alloys |
| title | Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys |
| title_full | Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys |
| title_fullStr | Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys |
| title_full_unstemmed | Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys |
| title_short | Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys |
| title_sort | influence of mn doping on local spin moments and stacking fault energies in co mn alloys |
| topic | first principles calculations density functional theory stacking fault energies magnetic alloys |
| url | https://www.mdpi.com/2312-7481/9/6/138 |
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