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Description
The L10 MnPt alloy is useful for magnetic recording and spintronic applications due to its high ferromagnetic stability. Previous studies showed that this alloy maintains its ferromagnetism at room temperature. In this study, first-principles method was used to investigate the effect of partial substitution of Mn in MnPt with ferromagnetic elements M (M= Fe, Ni). The ground-state properties of the binary Mn50Pt50 are found to agree with the available experimental data and others theoretical results. The heats of formation of L10 Pt50Mn50-xMx alloys were found to be negative, suggesting that the alloys are thermodynamically possible to form. Furthermore, L10 Pt50Mn43.75M6.25 was predicted to be the most stable structure (displaying the lowest heats of formation) when the c/a ratio is 1.11 compared to other competing ratios. A ferromagnetic state can be attained in Pt50Mn50-xMx by a small difference in the tetragonality ratio from 1.1 to 1.3. The elastic constants, Bulk, Shear and Young's moduli were also calculated. Finally, the ductility of Pt50Mn50-xMx was evaluated using the B/G ratio, Cauchy pressure and Poisson's ratio σ. As a result, a first-principles method was successfully used to understand the magnetism and stability of Pt50Mn50-xMx alloys upon introduction of ferromagnetic Fe and Ni.
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