Abstract In this work, the feasibility of ZrC-W composite used as a tool of friction stir welding was investigated by first-principle calculation and mechanical test. A theoretical calculation (including interfacial atomic structure, the work of adhesion of interfaces, density of states and interfacial charge distribution) was performed on ZrC (100)/W (100) interfaces based on the method of the density function theory, and the results show that a strong C-W bond is formed at the interface and ZrC/W interfaces exhibit a mixture of covalent, metallic and ionic characteristic. Furthermore, ZrC–W composite was produced by powder metallurgy method. The composite had a Vickers hardness of 1290HV, and a mass loss rate of 0.046 g/h at 600 ℃, which indicates that ZrC-W has an excellent wear resistance. The calculated and experiment results gained in this study can provide an evidence that the application of ZrC-W composite used as a tool material of friction stir welding is feasible.

中文翻译：

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ZrC-W 复合材料用作搅拌摩擦焊工具的可行性：第一性原理计算和实验

摘要 本文通过第一性原理计算和力学试验研究了ZrC-W复合材料作为搅拌摩擦焊工具的可行性。基于密度函数理论的方法对ZrC（100）/W（100）界面进行了理论计算（包括界面原子结构、界面粘附功、态密度和界面电荷分布），结果表明在界面处形成了强 CW 键，ZrC/W 界面表现出共价、金属和离子特性的混合。此外，ZrC-W 复合材料是通过粉末冶金方法生产的。复合材料的维氏硬度为 1290HV，600 ℃下的质量损失率为 0.046 g/h，表明 ZrC-W 具有优异的耐磨性。