Effect of interstitial nitrogen in Fe18Cr6Mn8 austenitic alloys from density functional theory

التفاصيل البيبلوغرافية
العنوان: Effect of interstitial nitrogen in Fe18Cr6Mn8 austenitic alloys from density functional theory
المؤلفون: Y. Li, Zhiqing Lv, L.H. Qian, S. Xiao, W.K Wang, Y. Zhou
المصدر: Journal of Magnetism and Magnetic Materials. 463:57-63
بيانات النشر: Elsevier BV, 2018.
سنة النشر: 2018
مصطلحات موضوعية: 010302 applied physics, Bulk modulus, Materials science, Magnetic moment, Alloy, Analytical chemistry, 02 engineering and technology, engineering.material, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Electronic, Optical and Magnetic Materials, Electronegativity, Shear modulus, Lattice constant, 0103 physical sciences, engineering, 0210 nano-technology, Anisotropy, Solid solution
الوصف: Based on the supercell structures of Fe-Cr-Mn alloys having the composition Fe18Cr6Mn8, the structural, electronic and magnetic properties of the alloys have been investigated using first-principle calculations, and the effects of dissolved nitrogen on the properties of Fe18Cr6Mn8 alloys have been further discussed. The Fe18Cr6Mn8 alloys were considered to have two different structures, Cr6Fe6Mn8Fe12 and Fe6Cr6Mn8Fe12. The lattice constants of cells Cr6Fe6Mn8Fe12 and Fe6Cr6Mn8Fe12 are similar to each other, however the octahedral volumes in the center of the cell (VO) differ. After nitrogen solid solution, the lattice constants and cell volumes of Fe18Cr6Mn8 alloys slightly increase, while the octahedral volume sees a large increase: 11.6% for Cr6Fe6Mn8Fe12 and 18.2% for Fe6Cr6Mn8Fe12. The Fe18Cr6Mn8 (N) alloys are of high stability. Solute atoms (N) increase the stability of the Fe18Cr6Mn8 system, and Cr6Fe6Mn8Fe12-N is more stable than Fe6Cr6Mn8Fe12-N. Besides N atoms with negative charges (obtaining electrons), Fe atoms in different sites also display different electronegativity. After nitrogen solid solution, the magnetic moment of Cr6Fe6Mn8Fe12 decreases about 20%, and that of Fe6Cr6Mn8Fe12 decreases about 79%. The ratio of bulk modulus B to shear modulus G (B/G ratio), representative of the ductility of the alloy, of Cr6Fe6Mn8Fe12 decreases about 15%, and that of Fe6Cr6Mn8Fe12 decreases about 30%. The addition of nitrogen decreases the Zener anisotropy ratios of Fe18Cr6Mn8, which shows the elastic anisotropy of Fe18Cr6Mn8N is lower than that of Fe18Cr6Mn8.
تدمد: 0304-8853
DOI: 10.1016/j.jmmm.2018.05.034
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::19a2810ed397b6cad5e8f036a59dc89c
https://doi.org/10.1016/j.jmmm.2018.05.034
Rights: CLOSED
رقم الانضمام: edsair.doi...........19a2810ed397b6cad5e8f036a59dc89c
قاعدة البيانات: OpenAIRE
الوصف
تدمد:03048853
DOI:10.1016/j.jmmm.2018.05.034