Density functional theory calculations were performed to study the structure and magnetic properties of bcc (α) and fcc (γ) Fe with 3 at.% carbon and manganese impurities. We find that all bcc-based Fe, Fe-C and Fe-Mn-C phases exhibit a ferromagnetic (FM) ground state, while the antiferromagnetic double-layer (AFMD) state is lowest in energy within the collinear spin approach in fcc Fe, Fe-C an...

First-principles calculations were performed to study the structural, electronic, and magnetic properties of bcc Fe with C impurities alloyed with 2, 3, and 6 at.% of Mn. Our results reveal that both manganese concentration and carbon location with respect to Mn affect the Fe-Mn magnetic interaction. With an increase in Mn concentration in bcc Fe-Mn alloy, the local magnetic moment of manganese...

Effects of ultra high magnetic field of both pulse and steady types on martensitic transformation have been studied, using Fe-Ni-Mn, Fe-Ni-Mn-C alloys with the supplemental tests on Fe-Ni-C and Fe-NiCo-Ti alloys. It is found that the martensitic transformation is induced at room temperature not only athermally but also isothermally either by pulse magnetic field or by steady magnetic field for ...

The molecular interaction volume model (MIVM) developed by Tao is a fluid-based derived from statistical thermodynamics and fluid phase equilibria. MIVM was applied successfully to predict each element’s activity in Mn-based alloys, namely, Mn-C Mn-Fe, Mn-Fe-C systems. calculated binary parameters between metals (Fe, Mn) nonmetal (C) confirming strong Fe Mn alloy. indicated that iron has great ...

Application of Magnetic Nanoparticles (MN) has emerged as a potential mode of hyperthermia, a modality for cancer therapy, in which temperature of a tumor is increased beyond physiological temperature up to 40-43 °C. We have prepared Fe 3 O 4 magnetic nanoparticles (Fe 3 O 4 -MN), which were surface-functionalized with polyethylene glycol (Fe 3 O 4 -PEG-MN) and oleic acid (Fe 3 O 4 -OAMN) to ma...

The chiral triplesalen ligand H6chand(RR) has been used to synthesize the chiral heptanuclear complexes [{(chand(RR))Mn(III)3}2{Fe(II)(CN)6}](ClO4)2 ((RR)[Mn(III)6Fe(II)](ClO4)2) and [{(chand(RR))Fe(III)3}2{Fe(II)(CN)6}](ClO4)2 ((RR)[Fe(III)6Fe(II)](ClO4)2), which have been characterized by single-crystal X-ray diffraction, mass spectrometry, elemental analysis, FT-IR, Mössbauer, and UV-vis spe...

A structure optimized Prussian blue analogue Na1.76Ni0.12Mn0.88[Fe(CN)6]0.98 (PBMN) is synthesized and investigated. Coexistence of inactive Ni(2+) (Fe-C≡N-Ni group) with active Mn(2+/3+) (Fe-C≡N-Mn group) balances the structural disturbances caused by the redox reactions. This cathode material exhibits particularly excellent cycle life with high capacity (118.2 mA h g(-1)).