Abstract The dependence of interfacial shear resistance on the substitutional doping of Al, V and Cr at the Ti/TiN interface was studied using first principles Density Functional Theory. Only Al dopants had negative enthalpies of mixing in Ti and at the Ti/TiN interface. Generalized stacking fault energies (GSFE) were calculated and their barriers were used as an estimate of shear resistance. The addition of Al increased the GSFE barriers of pure Ti when they were in adjacent atomic layers. It was found that when Al atoms were in contact, they had a destabilizing effect that led to the increased barriers in certain configurations. Near the Ti/TiN interface, the presence of one or two Al dopants increased the GSFE barrier by drawing some of the electron charge from the ceramic N atoms into the Ti phase. There was a general correlation between higher GSFE barriers and Al concentration at the Ti/TiN interface, which were attributed to both of the described effects: destabilizing Al-Al interactions and Al drawing electron density from the ceramic into the Ti phase.

中文翻译：

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通过掺杂提高 Ti/TiN 界面剪切强度——第一性原理密度泛函理论研究

摘要 使用第一性原理密度泛函理论研究了界面剪切阻力对 Ti/TiN 界面处 Al、V 和 Cr 置换掺杂的依赖性。只有 Al 掺杂剂在 Ti 和 Ti/TiN 界面处具有负的混合焓。计算了广义堆垛层错能 (GSFE)，并将它们的势垒用作抗剪强度的估计值。当纯钛在相邻原子层中时，Al 的添加增加了它们的 GSFE 势垒。发现当铝原子接触时，它们会产生不稳定效应，导致某些配置中的势垒增加。在 Ti/TiN 界面附近，一种或两种 Al 掺杂剂的存在通过将一些电子电荷从陶瓷 N 原子吸收到 Ti 相中来增加 GSFE 势垒。