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First-principles investigation of oxygen interaction with hydrogen/helium/vacancy irradiation defects in Ti3AlC2

文献类型：期刊论文

作者Meng, Zhaocang1,5,6; Wang, Canglong1,2,5; Liu, Jitao1,5; Wang, Yinlong4; Zhu, Xiaolu3; Yang, Lei1,2,5; Huang, Liang6
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2021-03-07
卷号23期号:9页码:5340-5351
ISSN号1463-9076
DOI10.1039/d0cp06462a
通讯作者Wang, Canglong(clwang@impcas.ac.cn) ; Yang, Lei(lyang@impcas.ac.cn)
英文摘要First-principles calculations have been performed to investigate the interaction between solute impurity O and H/He/vacancy irradiation defects in Ti3AlC2. The formation energy and occupation of O atoms within different defects as well as the trapping progress of O/H clusters are discussed. It is found that the O atom preferentially occupies the hexahedral interstitial site (I-hex-1) in bulk Ti3AlC2, whereas it prefers to occupy the neighbouring tetrahedral interstitial site (I-tetr-2) within pre-exisiting Al monovacancy (V-Al), Al divacancy (2V(Al-Al)) and the 2V(Al-C) divacancy composed of Al and C vacancies. The appearance of C vacancy could greatly reduce the oxygen formation energy and make an O atom more inclined to occupy the center of C vacancy. Vacancy could capture more O atoms than H/He atoms, where V-Al and 2V(Al-Al) could hold up to fifteen and eighteen O atoms, respectively. Meanwhile, the O could also promote the formation of Al vacancy. On the other hand, O atoms tend to occupy the interstitial sites near the Al atomic layer and have attraction to Al atoms, which is likely to enable the O atoms to combine with the Al atoms to form a Al2O3 protective layer, thus effectively inhibiting further oxidation inside the Ti3AlC2. In addition, the H-O exhibits repulsion interaction, but strong attraction occurs in the He-O interaction. Therefore, the O atom has an inhibitory effect on the formation of the H cluster, while it could bind more He atoms to form a large number of He bubbles. Besides, the O impurity greatly reduces the trapping ability of vacancy to H atoms, and O and He have a synergistic interaction for inhibiting the aggregation of H clusters. The present results are expected to provide a new insight into the behaviour of Ti3AlC2 under irradiation and oxidation conditions so that structural materials could be better designed.
资助项目National Key Research and Development Program of China[2016YFB0200504] ; National Natural Science Foundation of China[11905272] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202] ; Doctoral Research Foundation of Longdong University[XYBY202016] ; Guangdong Laboratory of Advanced Energy Science and Technology
WOS研究方向Chemistry ; Physics
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000627550700021
资助机构National Key Research and Development Program of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of Chinese Academy of Sciences ; Doctoral Research Foundation of Longdong University ; Guangdong Laboratory of Advanced Energy Science and Technology
源URL[http://119.78.100.186/handle/113462/137684]  
专题中国科学院近代物理研究所
通讯作者Wang, Canglong; Yang, Lei
作者单位1.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China
2.Adv Energy Sci & Technol Guangdong Lab, Huizhou 516000, Peoples R China
3.Longdong Univ, Coll Elect Engn, Qingyang 745000, Peoples R China
4.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
5.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
6.Lanzhou Univ, Sch Phys Sci & Technol, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714		 Meng, Zhaocang,Wang, Canglong,Liu, Jitao,et al. First-principles investigation of oxygen interaction with hydrogen/helium/vacancy irradiation defects in Ti3AlC2[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(9):5340-5351.
APA Meng, Zhaocang.,Wang, Canglong.,Liu, Jitao.,Wang, Yinlong.,Zhu, Xiaolu.,...&Huang, Liang.(2021).First-principles investigation of oxygen interaction with hydrogen/helium/vacancy irradiation defects in Ti3AlC2.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(9),5340-5351.
MLA Meng, Zhaocang,et al."First-principles investigation of oxygen interaction with hydrogen/helium/vacancy irradiation defects in Ti3AlC2".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.9(2021):5340-5351.

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来源：近代物理研究所

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