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• W2000341953 abstract "The binding surface of Fe-rich Fe-Pd alloys is explored by means of first-principles calculations in the framework of density functional theory involving unconstrained optimization of the atomic positions within a 108-atom supercell. We find that static displacements arising from geometric optimization provide an important contribution to the total energy, effectively compensating favorable contributions gained from introducing L${1}_{2}$ order in stoichiometric Fe${}_{3}$Pd. In the concentration range for magnetic shape-memory applications, the energy profile with respect to tetragonal distortion is altered qualitatively, shifting the ground state of the intermixed disordered system from face-centered cubic (fcc) to body-centered tetragonal (bct). From the radial pair distribution function and electronic density of states obtained from a 500-atom supercell calculation we identify the origin of the displacements. These arise from the size-dependent relaxations of the larger Pd atoms, on the fcc side in combination with a Jahn-Teller-like rearrangement of Fe $d$ states at the Fermi level." @default.
• W2000341953 created "2016-06-24" @default.
• W2000341953 creator A5043659159 @default.
• W2000341953 creator A5069719946 @default.
• W2000341953 date "2011-06-14" @default.
• W2000341953 modified "2023-10-06" @default.
• W2000341953 title "Impact of local lattice distortions on the structural stability of Fe-Pd magnetic shape-memory alloys" @default.
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• W2000341953 doi "https://doi.org/10.1103/physrevb.83.214415" @default.
• W2000341953 hasPublicationYear "2011" @default.
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