Journal
SOLID STATE COMMUNICATIONS
Volume 327, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2021.114210
Keywords
High-entropy ceramics; Stacking fault energy; First principles calculations
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Funding
- Science and Technology Project of Guangdong Province [2017B010132001]
- Key project of core technology research of Dongguan City [2019622126004]
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The study found that in specific slip systems of high-entropy nitrides, the stacking fault energy cannot be perfectly described by a rule of mixture, with the overall trend dominated by the behavior of TaN and NbN. Additionally, the energy fluctuation caused by atomic randomness in HENs is much smaller than the stacking fault energy barrier in all slip systems.
High-entropy nitride (HEN) ceramics have recently been investigated for potential high-temperature structural application. Several single-phase HENs as well as their mechanical properties have been reported in the literature. However, an understanding of their mechanical properties at the atomic level is still lacking. In this work, density functional theory calculations are used to calculate the stacking fault energy on the {111} and {110} planes in rock salt structure (Ti,Zr,Nb,Ta)N. It is found that, in are 110 110 112 {111} slip system, the stacking fault energies cannot be perfectly described by a rule of mixture. The overall trend is dominated by the behavior of TaN and NbN, which have strong tendency for nucleation of intrinsic stacking faults. We also found that the energy fluctuation caused by atomic randomness in HENs is much smaller than the stacking fault energy barrier in all the slip systems.
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