Ceramics with outstanding mechanical properties have great potential applications in industrial fields ranging from cutting tools to scratch and wear resistant films. Here, a new type of transition-metal carbonitride VWCN is proposed by introducing the fourth element W into the ternary V₂CN system. The value of valence electron concentration (VEC) per two atoms was tuned to enhance the hardness and the corresponding ideal strengths as well as the electronic stability. By an improved structure searching method, an orthorhombic Pmm2 structure of VWCN was firstly uncovered and verified as its ground-state phase. The relative formation enthalpy calculations show that it is the most energetically favorable phase in the pressure range of 0–300 GPa. The lattice dynamical stability was also checked by the phonon spectrum calculations. The systematic study of mechanical property showed this Pmm2-VWCN not only has a great improvement of hardness value from 23 GPa for V₂CN to 35 GPa, but also has a large pure shear strength of 31 GPa. Meanwhile, it also exhibited surprisingly high ductility and toughness relative to V₂CN. Electronic analysis revealed that the mechanical enhancement induced by the introduction of the element W mainly stems from the variation of structure and the consequent presence of hybridizations between TM-d and LE-p orbitals, which is also responsible for the minimized E_F DOS by exactly separating the bonding and antibonding states.

具有出色机械性能的陶瓷在从切削工具到耐刮擦和耐磨膜的工业领域中具有巨大的潜在应用。在此，通过将第四元素W引入三元V ₂ CN体系中，提出了新型的过渡金属碳氮化物VWCN 。调整每两个原子的价电子浓度（VEC）的值可提高硬度和相应的理想强度以及电子稳定性。通过改进的结构搜索方法，正交斜面PmmVWCN的2结构首先被发现并验证为其基态阶段。相对地层焓计算表明，它是在0–300 GPa压力范围内最有利的相。晶格动力学稳定性也通过声子谱计算来检查。对机械性能的系统研究表明，该Pmm 2-VWCN不仅硬度值从V ₂ CN的23 GPa大大提高到35 GPa，而且具有31 GPa的大纯剪切强度。同时，相对于V ₂，它还具有惊人的高延展性和韧性。CN 电子分析表明，元素W的引入引起的机械增强主要是由于结构的变化以及随之而来的TM- d和LE- p轨道之间的杂交的存在，这也正是导致E _F DOS最小化的原因。分离键合状态和反键​​合状态。