在W/Cu接口上的H原子的溶液和可溶性
Y Silva-Solís1, J Denis1, E A Hodille2
1Aix-Marseille University, CNRS, PIIM, F-13013 Marseille, France.
概括
在/铜接口上积聚,更喜欢每个金属内部的特定位置. 这种W/Cu接口充当同位素的沉槽,影响材料特性.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 表面科学是一门学科.
背景情况:
- 金属接口容易产生分离,可能导致缺陷.
- 了解接口上的气行为对于材料的稳定性至关重要.
研究的目的:
- 在/铜 (W/Cu) 接口上研究的行为.
- 在W/Cu接口使用DFT确定溶性和位置偏好.
主要方法:
- 密度函数理论 (DFT) 电子结构计算.
- 对计算的电子和振动性能进行热力学处理.
- 在W/Cu接口的96个间歇位置的调查.
主要成果:
- 主要占据铜中的八面体 (OH) 位,中的四面体 (Td) 位.
- 在接口平面中观察到更高的溶性.
- W/Cu接口充当了同位素的沉降器.
结论:
- W/Cu接口,特别是Wbcc{001) / Cuhcp{112-0) 方向,可以促进的积累.
- 这项研究为跨W/Cu接口的运输建模提供了基础的见解.
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