We present a first-principles study of pressure- and temperature-dependent diffusion barriers and coefficients for vacancy-mediated and interstitial V impurity and Ti self-diffusion in TiN. The thus obtained diffusion coefficients were fitted with an Arrhenius-type relation yielding pre-exponential coefficients and activation energies. Our results suggest that (i) V diffuses faster than Ti, (ii) vacancy-mediated mechanism is dominating over the interstitial one, and (iii) impact of pressure is much weaker than the impact of temperature.

中文翻译：

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来自第一性原理的压力和温度相关扩散：TiN 基体中 V 和 Ti 的案例研究

我们提出了压力和温度相关扩散势垒以及空位介导和间隙 V 杂质以及 TiN 中 Ti 自扩散的系数的第一性原理研究。如此获得的扩散系数与 Arrhenius 型关系拟合，产生指数前系数和活化能。我们的结果表明（i）V 的扩散速度比 Ti 快，（ii）空位介导的机制在间隙机制上占主导地位，（iii）压力的影响比温度的影响要弱得多。