Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides
α″–Fe16N2 has been investigated as one of promising candidates for environment-friendly magnets. While giant saturation magnetization has previously been experimentally observed in α″–Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Recent theoretical studies have...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2024-01-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/9.0000837 |
| _version_ | 1797332050985877504 |
|---|---|
| author | Peter Stoeckl Przemyslaw Wojciech Swatek Jian-Ping Wang |
| author_facet | Peter Stoeckl Przemyslaw Wojciech Swatek Jian-Ping Wang |
| author_sort | Peter Stoeckl |
| collection | DOAJ |
| description | α″–Fe16N2 has been investigated as one of promising candidates for environment-friendly magnets. While giant saturation magnetization has previously been experimentally observed in α″–Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Recent theoretical studies have considered alloying Fe16N2 with various elements to improve the magnetic properties and/or stability against decomposition. However, estimates of stability in particular are typically restricted to simple ground-state-energy comparisons, i.e. effectively taken at 0 K. For a more practical measure of stability, we therefore extend ground-state energies, obtained with the plane-wave density-functional theory code Quantum ESPRESSO, with appropriate empirical and/or statistical corrections to obtain free energies at arbitrary temperature. We then compare the stability of Fe16N2 against the neighboring phases in the Fe-N binary system, to estimate the range of temperatures at which it is stable. We compare against experimental observations of the Fe-N phase diagram. |
| first_indexed | 2024-03-08T07:44:06Z |
| format | Article |
| id | doaj.art-7bc8dae2ed924aafa96010651a8459a5 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-08T07:44:06Z |
| publishDate | 2024-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-7bc8dae2ed924aafa96010651a8459a52024-02-02T16:46:05ZengAIP Publishing LLCAIP Advances2158-32262024-01-01141015047015047-510.1063/9.0000837Theoretical study of thermal stability of α″–Fe16N2 against other iron nitridesPeter Stoeckl0Przemyslaw Wojciech Swatek1Jian-Ping Wang2School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455, USAElectrical and Computer Engineering Department, University of Minnesota, Minneapolis, Minnesota 55455, USASchool of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455, USAα″–Fe16N2 has been investigated as one of promising candidates for environment-friendly magnets. While giant saturation magnetization has previously been experimentally observed in α″–Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Recent theoretical studies have considered alloying Fe16N2 with various elements to improve the magnetic properties and/or stability against decomposition. However, estimates of stability in particular are typically restricted to simple ground-state-energy comparisons, i.e. effectively taken at 0 K. For a more practical measure of stability, we therefore extend ground-state energies, obtained with the plane-wave density-functional theory code Quantum ESPRESSO, with appropriate empirical and/or statistical corrections to obtain free energies at arbitrary temperature. We then compare the stability of Fe16N2 against the neighboring phases in the Fe-N binary system, to estimate the range of temperatures at which it is stable. We compare against experimental observations of the Fe-N phase diagram.http://dx.doi.org/10.1063/9.0000837 |
| spellingShingle | Peter Stoeckl Przemyslaw Wojciech Swatek Jian-Ping Wang Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides AIP Advances |
| title | Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides |
| title_full | Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides |
| title_fullStr | Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides |
| title_full_unstemmed | Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides |
| title_short | Theoretical study of thermal stability of α″–Fe16N2 against other iron nitrides |
| title_sort | theoretical study of thermal stability of α fe16n2 against other iron nitrides |
| url | http://dx.doi.org/10.1063/9.0000837 |
| work_keys_str_mv | AT peterstoeckl theoreticalstudyofthermalstabilityofafe16n2againstotherironnitrides AT przemyslawwojciechswatek theoreticalstudyofthermalstabilityofafe16n2againstotherironnitrides AT jianpingwang theoreticalstudyofthermalstabilityofafe16n2againstotherironnitrides |