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- W4309592890 abstract "Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semilocal density-functional theory. The optimization of local magnetic moments significantly increases the driving force for the formation of ${mathrm{CrNi}}_{2}$, the only experimentally observed intermetallic phase. This structure's ab initio magnetism appears well described by a Heisenberg Hamiltonian with longitudinal spin fluctuations; itinerant Cr moments are induced only by the strength of exchange interactions. The role of magnetism at temperature is less clear and several scenarios are considered based on a review of experimental literature, specifically a failure of the theory, the existence of an overlooked magnetic phase transition, and the coupling of antiferromagnetism to chemical ordering. Implications for related commercial and high-entropy alloys are discussed for each case." @default.
- W4309592890 created "2022-11-28" @default.
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- W4309592890 date "2022-11-22" @default.
- W4309592890 modified "2023-09-26" @default.
- W4309592890 title "Theoretical antiferromagnetism of ordered face-centered cubic Cr-Ni alloys" @default.
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- W4309592890 doi "https://doi.org/10.1103/physrevmaterials.6.113602" @default.
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