Binary and ternary transition metal carbides are stable ceramic crystals with outstanding mechanical properties. In recent years, multicomponent single-phase high entropy alloys enjoyed explosive growth due to many of their outstanding physical properties with its large and flexible composition space. Hence the composite between them can be advantageous in forming a new class of ceramic materials with combined superiority in their properties for many applications. On the basis of a systematic large-scale ab initio simulations using density functional theory that are specifically designed for their compositional variations, subtle differences in their structures, electronic and mechanical properties are revealed and discussed in detail. Fifteen supercell models with 512 atoms with equal composition of C and high entropy alloys occupying the sub-lattices of the rock-slat structure were constructed. These models are fully optimized, and their properties carefully characterized, compared and contrasted. By applying the novel concept of total bond order density and its partial components, the partial bond order density, we revealed many subtle variations in their properties that have not been known before. This large database can play an important and valuable role in the design and synthesis of high entropy ceramic carbides.

二元和三元过渡金属碳化物是稳定的陶瓷晶体​​，具有出色的机械性能。近年来，多组分单相高熵合金由于具有巨大而又灵活的组成空间而具有许多出色的物理性能，因此爆炸性增长。因此，它们之间的复合材料在形成新型陶瓷材料方面具有很多应用领域的综合优势，因此具有优势。在使用专门针对其组成变化而设计的密度泛函理论进行系统的大规模从头计算的基础上，详细揭示并讨论了其结构，电子和机械性能的细微差异。构造了15个具有512个原子的C组成相等的C和高熵合金组成的超晶胞模型，它们占据了岩石板条结构的亚晶格。这些模型经过全面优化，并仔细表征，比较和对比了它们的特性。通过应用总键序密度及其部分成分的新概念（部分键序密度），我们发现了许多以前未知的特性微妙的变化。这个庞大的数据库可以在高熵陶瓷碳化物的设计和合成中发挥重要而宝贵的作用。通过部分键序密度，我们发现了许多以前未知的特性微妙的变化。这个庞大的数据库可以在高熵陶瓷碳化物的设计和合成中发挥重要而宝贵的作用。通过部分键序密度，我们发现了其特性中许多微妙的变化，这些变化以前是未知的。这个庞大的数据库可以在高熵陶瓷碳化物的设计和合成中发挥重要而宝贵的作用。