Atomistic simulations using density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WO system (x = 0 to 3). The simulations reveal that the T permeability is low in WO, intermediate in W, and relatively high in WO. Diffusion of T is slowest in WO. Vacancies and self-interstitials are strong traps for T. Oxygen vacancies in WO are very strong traps for a few T atoms, while vacancies in bulk W can trap up to ten T atoms. Segregation to WO surfaces is energetically favourable. However, segregation of T to WO surfaces is energetically unfavourable at high surface coverage.

中文翻译：

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钨及其氧化物中氚热力学和动力学的原子模拟

使用密度泛函理论和机器学习势的原子模拟已被用来绘制 T-WO 系统（x = 0 至 3）的结构、热力学和动力学特性。模拟结果表明，WO 中的 T 渗透率较低，W 中的 T 渗透率中等，WO 中的 T 渗透率相对较高。T 的扩散在 WO 中最慢。空位和自填隙是 T 原子的强陷阱。WO 中的氧空位对少数 T 原子来说是非常强的陷阱，而块体 W 中的空位可以捕获多达 10 个 T 原子。WO 表面的偏析在能量上是有利的。然而，在高表面覆盖率下，T 与 WO 表面的偏析在能量上是不利的。