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Vibrational Entropy Investigation in High Entropy Alloys

The lattice dynamics for NiCo, NiFe, NiFeCo, NiFeCoCr, and NiFeCoCrMn medium to high entropy alloy have been investigated using the DFT calculation. The phonon dispersions along three different symmetry directions are calculated by the weighted dynamical matrix (WDM) approach and compared with the supercell approach and inelastic neutron scattering. We could correctly predict the trend of increasing of the vibrational entropy by adding the alloys and the highest vibrational entropy in NiFeCoCrMn high entropy alloy by WDM approach. The averaged first nearest neighbor (1NN) force constants between various pairs of atoms in these intermetallic are obtained from the WDM approach. The results are discussed based on the analysis of these data.

preprint2020arXivOpen access
Mina AzizihaSaeed Akbarshahi
cond-mat.mtrl-sci
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Mina AzizihaSaeed Akbarshahi

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