The composition and temperature dependences of site occupation for Al, Cr, W, and Nb in Mo Si2 are investigated by using a thermodynamics model and first principles calculations. A simple parameter measuring the substitution energy difference between Si and Mo sites reflects the nature of site occupancy. At 0 K, these elements prefer Si sites in Mo-rich and Mo sites in Si-rich, and show no site preference in stoichiometric Mo Si2. At elevated temperature, the site occupation behaviors show strong dependence on both composition and temperature. Some calculated results have been certified in previous experiments.
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机译:Oxidation Behavior of Al8Co17Cr17Cu8Fe17Ni33, Al23Co15Cr23Cu8Fe15Ni15, and Al17Co17Cr17Cu17Fe17Ni17 Compositionally Complex Alloys (High-Entropy Alloys) at Elevated Temperatures in Air
机译:Oxidation Behavior of Al8Co17Cr17Cu8Fe17Ni33, Al23Co15Cr23Cu8Fe15Ni15, and Al17Co17Cr17Cu17Fe17Ni17 Compositionally Complex Alloys (High-Entropy Alloys) at Elevated Temperatures in Air