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Hf兴奋剂对ZrCo(110) 表面氧气行为的影响使用第一原则计算

Ruijun Qian¹, Habibullah², Meitong Ye¹

¹College of Materials Science and Engineering, Sichuan University, Chengdu 610064, China.

Materials (Basel, Switzerland)

|May 25, 2024

概括

哈夫尼兴奋剂并没有改善ZrCo合金对氧气中毒的抗性. 虽然Hf兴奋剂稍微降低了氧气扩散障碍,但它增加了氧气的透性,使性能恶化.

科学领域:

材料科学材料科学材料科学
表面科学是一门学科.
计算化学计算化学

背景情况:

- (ZrCo) 合金容易被氧气等杂质气体中毒,降低储能能力.
哈夫 (Hf) 替代可以增强ZrCo合金的抗不成比例性质,但其对抗中毒的影响仍未得到研究.

研究的目的:

为了研究氧气在ZrCo(110) 表面上的吸附,解离和扩散.
检查 (Hf) 兴奋剂对这些氧相互作用特征的影响.
确定Hf兴奋剂作为提高ZrCo合金抗氧中毒的策略的可行性.

主要方法:

使用第一原理计算来模拟和分析ZrCo(110) 表面上的氧相互作用.
该研究的重点是吸附点,解离途径和氧原子的扩散障碍.

主要成果:

氧分子很容易分离并稳定地吸附在纯ZrCo(110) 表面的空洞部位.
氧原子在向内扩散之前优先占据表面位置.
Hf兴奋剂对氧气吸附和解离的影响很小,但降低了0.61 eV的表面到地下扩散屏障.

结论:

Hf 兴奋剂增强了氧气的透性进入ZrCo(110) 地下.
这种增加的氧气扩散表明Hf兴奋剂不是改善合金对氧气中毒的抵抗力的合适策略.
进一步的研究可能会探索替代性兴奋剂元素或表面修饰以增强抗毒性质.

关键词:

在 Hf 兴奋剂的使用中.在 ZrCoCo 中使用.扩散扩散是一种扩散.第一个原则是第一原则.氧气中毒氧气中毒

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