论文标题
锆掺杂对$ W_ {1-x}机械性能的影响
Effect of zirconium doping on mechanical properties of $W_{1-x}Zr_xB_2$ on the base of ab initio calculations and magnetron sputtered films
论文作者
论文摘要
在第一principles密度的框架内，从结构和机械的框架内对X = 0.0-0.25的含锌含量进行了彻底分析，潜在的超智能$ w_ {1-x} zr_xb_2 $ polymorph hp6-p6 $ _3 $ _3 $ _3 $/mmc- $ wb_2 $在x = 0.0-0.25的范围内进行了氧化氧化的范围。随后将获得的结果与通过磁控溅射法沉积的材料的特性进行了比较。所有预测的结构在机械上都是机械和热力学稳定的。由于理论计算，锆掺杂可降低硬度和断裂韧性$ k_ {ic} $ $ wb_2 $。沉积的膜的特征是更大的硬度$ h_v $，但较低的断裂韧性$ k_ {ic} $。实验的结果表明，不仅固体溶液硬化还负责增强预测的新材料，而且还导致微观结构，霍尔西奇效应和硼空缺的变化。
Potentially superhard $W_{1-x}Zr_xB_2$ polymorph hP6-P6$_3$/mmc-$WB_2$ with zirconium doping in the range of x=0.0-0.25 was thoroughly analyzed within the framework of first-principles density functional theory from the structural and mechanical point of view. The obtained results were subsequently compared with properties of material deposited by magnetron sputtering method. All predicted structures are mechanically and thermodynamically stable. Due to theoretical calculations zirconium doping reduces hardness and fracture toughness $K_{IC}$ of $WB_2$. Deposited films are characterized by greater hardness $H_v$ but lower fracture toughness $K_{IC}$. The results of experiments show that not only solid solution hardening is responsible for strengthening of predicted new material but also change of microstructure, Hall-Petch effect and boron vacancies.
