I wish to incorporate the electronic interaction entropy change in the calculation of total entropy of a high entropy alloy. Please suggest ways to quantify it in case of any arbitrary equiatomic quinary alloy system.
We have investigated the thermodynamic properties of some prototype equiatomic high entropy alloys (HEA) of teh family CoCrFeMnNi by using finite-temperature ab initio methods. All relevant free energy contributions have been
considered for the hcp, fcc, and bcc structures, including electronic, vibrational, and magnetic excitations. We predict the paramagnetic fcc phase to be most stable above room temperature in agreement with experiment. The corresponding thermal expansion and bulk modulus agree likewise well with experimental
measurements. A careful analysis of the underlying entropy contributions allows us to identify that the originally postulated dominance of the configurational entropy is questionable. We show that vibrational, electronic, and magnetic entropy contributions must be considered on an equal footing to reliably predict phase stabilities in HEA systems. I attach some papers along these lines for deeper reading.
We have investigated the thermodynamic properties of some prototype equiatomic high entropy alloys (HEA) of teh family CoCrFeMnNi by using finite-temperature ab initio methods. All relevant free energy contributions have been
considered for the hcp, fcc, and bcc structures, including electronic, vibrational, and magnetic excitations. We predict the paramagnetic fcc phase to be most stable above room temperature in agreement with experiment. The corresponding thermal expansion and bulk modulus agree likewise well with experimental
measurements. A careful analysis of the underlying entropy contributions allows us to identify that the originally postulated dominance of the configurational entropy is questionable. We show that vibrational, electronic, and magnetic entropy contributions must be considered on an equal footing to reliably predict phase stabilities in HEA systems. I attach some papers along these lines for deeper reading.
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