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 $<1\bar{1}0>\left\{110\right\}$ and $<1\bar{1}0>\left\{111\right\}$ slip systems, the stacking fault energies generally agrees the rule of mixture values of the four mononitride components. For $<11\bar{2}>\left\{111\right\}$ 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.

最近已经研究了高熵氮化物（HEN）陶瓷的潜在高温结构应用。文献中已经报道了几种单相HEN及其机械性能。但是，仍然缺乏对它们在原子水平上的机械性能的了解。在这项工作中，使用密度泛函理论计算来计算岩盐结构（Ti，Zr，Nb，Ta）N中{111}和{110}面上的堆垛层错能。发现，在$<\mathrm{1个}\stackrel{〜}{\mathrm{1个}}0>\left\{110\right\}$ 和 $<\mathrm{1个}\stackrel{〜}{\mathrm{1个}}0>\left\{111\right\}$在滑移系统中，堆垛层错能量通常符合四个单氮化物组分混合值的规则。对于$<11\stackrel{〜}{2}>\left\{111\right\}$滑移系统中，不能通过混合规则来完美描述堆垛层错能。总体趋势主要由TaN和NbN的行为决定，它们具有固有的堆垛层错成核的强烈趋势。我们还发现，由HENs中的原子随机性引起的能量波动远小于所有滑移系统中的层错能垒。