The effects of mixing non-metal atoms in the B1 structured transition metal carbo-nitrides on their structure and mechanical properties: HfC1-N
The effects of mixing non-metal atoms in the B1 structured transition metal carbo-nitrides on their structure and mechanical properties: HfC1-N
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DOI：
10.1016/j.oceram.2023.100356
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发表时间：
2023-04
期刊：
影响因子：
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通讯作者：
Brennan R. Watkins;Jessica J. Lopez;Xiao-xiang Yu;Gregory B. Thompson;C. Weinberger
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文献类型：
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作者：
Brennan R. Watkins;Jessica J. Lopez;Xiao-xiang Yu;Gregory B. Thompson;C. Weinberger
本文利用密度泛函理论探讨了IVB族过渡金属碳化物和氮化物的合金化对相稳定性和力学性能的影响，重点研究了HfC-HfN系统的弹性和位错性能。一个进化算法被用来识别有序的碳氮化物和形成的fabrypies进行比较，与特殊的准随机结构，以确定该系统的趋势，以秩序和形成固溶体。弹性常数随组成的变化进行了检查，并计算出的弹性常数被用来预测理论硬度。计算了不同成分的GSF曲线，以确定合金化对位错行为的影响。这些结果表明，虽然在弹性响应中可能存在适度的峰值，但对位错运动的阻力并没有特别地显示出峰值。此外，HfC与HfN的合金化几乎普遍地降低了对滑移的阻力，并且通过稳定本征堆垛层错来帮助稳定{111}平面上的位错。将这些结果与先前对HfC-TaC系统的深入分析进行比较，从而比较金属和非金属合金化策略。
In this paper, we utilize density functional theory to explore how alloying the carbide and nitride of a group IVB transition metal affects the phase stability and mechanical properties; we place an emphasis on elastic and dislocation properties, taking the HfC-HfN system as an example. An evolutionary algorithm is used to identify the ordered carbonitrides and the enthalpies of formation are compared with special quasi-random structures to identify this system's tendency to order and form a solid solution. The variation of elastic constants with composition is examined, and the computed elastic constants are used to predict the theoretical hardness. The GSF curves for various compositions are computed to determine how alloying would affect dislocation behavior. These results show that while there may be a modest peak in elastic response, the resistance to dislocation motion does not particularly show a peak. Furthermore, the alloying of HfC with HfN reduces the resistance to slip almost universally, and helps stabilize dislocations on {111} planes through the stabilization of an intrinsic stacking fault. These results are compared to previous in-depth analysis of the HfC-TaC system, allowing for comparisons between metal and non-metal alloying strategies.