ODS钢中氧化物/铁素体界面捕氢行为的第一原理研究
收稿日期: 2017-11-01
网络出版日期: 2017-12-21
基金资助
国家自然科学基金项目No.51474202
First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels
Received date: 2017-11-01
Online published: 2017-12-21
Supported by
Supported by National Natural Science Foundation of China (No.51474202)
通过第一原理计算系统研究了氧化物弥散强化钢(ODS钢)中H原子在氧化物析出相Y2TiO5和Y2Ti2O7间隙的占位能;计算了H在Y2Ti2O7/bcc-Fe界面的占位能,分析发现这些H原子占位均容易固溶在电荷密度较高的间隙位置。计算也进一步揭示,在界面处Fe空位更容易形成;H原子倾向于占据Y2Ti2O7/bcc-Fe界面中Fe相一侧,而He原子则容易占据氧化物一侧,这表明在ODS钢中H原子会优先被氧化物沉淀相与基体间界面所吸收。ODS钢中大量弥散析出的纳米氧化物与基体间的界面结构,客观上实现了H原子的有效分散,并能够将H团簇稳定在更细小的尺度;而且在界面H团簇长大过程中会吸收大量的H原子和空位,可能以此作为辐照离位损伤缺陷的自愈合点,从而解释了ODS钢优越的耐辐照损伤性能。同时,计算也尝试解释了H-He双粒子辐照对ODS钢辐照空洞的产生存在协同效应的实验结果。
关键词： ODS钢; Y2Ti2O7/bcc-Fe界面; H; 第一原理计算
冯宇超 , 邢炜伟 , 王寿龙 , 陈星秋 , 李殿中 , 李依依 . ODS钢中氧化物/铁素体界面捕氢行为的第一原理研究[J]. 金属学报, 2018 , 54(2) : 325 -338 . DOI: 10.11900/0412.1961.2017.00459
Ferritic oxide dispersion strengthened (ODS) steels, which usually contain a very high density of nano-sized Y-Ti-O particles and oxide precipitates (Y2Ti2O7 or/and Y2TiO5), have been demonstrated to be a leading candidate for promising structural materials in advanced fission and fusion energy applications. By means of first-principles calculations, the defect formation energies and preference sites of hydrogen (H) and helium (He) atoms trapped in Y2Ti2O7, Y2TiO5 and Y2Ti2O7/bcc-Fe interface, were investigated. The calculations uncover that (1) H atoms prefer to occupy the interstitial sites with high pre-exsiting charge densities of Y2Ti2O7 and Y2TiO5, (2) the Y2Ti2O7/bcc-Fe interface trends to attract vacancies in bcc-Fe matrix because of its lower vacancy formation energies, (3) at the Y2Ti2O7/bcc-Fe interface, H at om prefers to occupy the interstitial sites around the bcc-Fe side while He atom prefers to occupy the interstitial sites around Y2Ti2O7 side. All these results demonstrate that both H and He atoms produced by nuclear transmutation reactions would be trapped by oxides precipitates and Y2Ti2O7/bcc-Fe interface in case of the formation of large bubbles. This implies that high density of nanometer-sized oxide precipitates and Y2Ti2O7/bcc-Fe interfaces in ODS steels effectively disperse H atoms and inhibit H clusters in finer size. Besides that, during the growth process of the finer H clusters at interfaces they trap a large number of both H atoms and vacancies, acting as self-healing sites for irradiation damage. These facts potentially corresponds to the excellent capability of ODS steels to resist irradiation damage. Moreover, the calculation results may also interpret the synergistic effect of irradiation damage produced by both H and He to ODS steels.
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