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The Magnetic, Electronic, and Thermodynamic Properties of High Entropy Alloy CrMnFeCoNi: A First‐Principles Study
Author(s) -
Wang Shuo,
Zhang Ting,
Hou Hua,
Zhao Yuhong
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800306
Subject(s) - ferrimagnetism , condensed matter physics , heat capacity , helmholtz free energy , thermodynamics , magnetic moment , alloy , debye model , chemistry , materials science , magnetization , magnetic field , physics , metallurgy , quantum mechanics
A theoretical investigation into the electronic and thermodynamic properties of the high entropy alloy CrMnFeCoNi in nonmagnetic (NM) and ferrimagnetic (FIM) states based on first‐principles calculations has been implemented. Compared with the NM state, there is an obvious localized distribution of charges between Cr and Mn atoms with the lower valence electronic concentration (VEC) in the FIM state, showing covalent characters. Different spin‐polarized behaviors in compositional atoms have been proposed in the FIM state, suggesting the primary contribution to the total magnetic moment arises from the spin polarization of Fe d and Mn d states. Temperature‐dependent Debye temperature θ D , heat capacity C V , and thermal expansion coefficient α as well as the total Helmholtz free energy F for both states have been investigated. Analysis of the contributions of configurational, electronic, magnetic, and vibrational free energy allows to infer the magnetic properties of the constituent atoms play an important role in the thermodynamics of CoCrFeMnNi high entropy alloy (HEA).