Journal
JOURNAL OF APPLIED PHYSICS
Volume 126, Issue 9, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5109571
Keywords
-
Categories
Funding
- CMMI of National Science Foundation (NSF) [1629239, 1629230]
- Air Force Research Laboratory, Space Vehicles Directorate [FA9453-11-C-0253]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1629230, 1629239] Funding Source: National Science Foundation
Ask authors/readers for more resources
We study the structural, energetic, electronic, and magnetic properties of Fe16-xMxN2 alloys, where M represents 3d transition metals Ti, V, Cr, Mn, Co, and Ni, using special quasirandom structures and density functional theory calculations. We describe stabilization of Fe16N2 resulting from the enhanced occupation of bonding states relative to the corresponding antibonding states as observed from crystal orbital Hamiltonian population analysis. The hybrid HSE06 functional is employed to calculate a magnetic moment of 2.844 mu(B)/Fe, agreeing with recent experimental work and suggesting the importance of electronic exchange effects. Upon alloying, magnetization is found to decrease with all transition metals excluding Mn, for which exceptionally strong ferromagnetic coupling is achieved via nitrogen-mediated exchange interactions. We identify a 1.41% magnetization increase at low Mn concentrations coupled with a decrease in formation energy, making Fe16-xMnxN2 a suitable candidate for permanent magnet applications. Novel end-member systems of the form M16N2 are also investigated, with results implying stability and potential synthesizability of all compounds except Ti16N2 owing to weak metallic bonding among Ti atoms.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available