Abstract
The thermodynamic and magnetic properties of solid NiRh binary alloys were studied by density functional theory (DFT) calculations and were compared with experimental data. The cluster expansion (CE) approach was used to determine the statistical properties and the finite temperature phase diagram. A complete structural description of the low-temperature thermodynamics is presented. The results reveal a miscibility gap that has a critical point on the Rh-rich side of the phase diagram. A small amount of Rh is miscible with Ni even at 0 K. The resulting free-energy-minimizing structure has Rh-rich clusters that have an X(Rh) concentration of ≈0.23 with no apparent ordering within the cluster. An enhanced magnetic moment of alloys with low X(Rh) is attributed to Rh atoms causing a larger moment for the surrounding Ni atoms. Magnetic moments and enthalpies of formation are reported for several ordered compounds. In contrast to a previous prediction, the L12 compound does not form.
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