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Synergetic effect of H and He impurities in Ti3AlC2: first principles calculations

文献类型：期刊论文

作者Liu, Jiajia1; Wang, Canglong2; Zhu, Xiaolu1; Liu, Jitao2; Zhang, Xingming3; Gou, Xueqiang1; Duan, Wenshan1; Yang, Lei2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2018-07-21
卷号20页码:18766-18774
ISSN号1463-9076
DOI10.1039/c8cp02082e
英文摘要First principles calculations have been performed to investigate the synergetic effect of H and He impurities with vacancies in Ti3AlC2. The configurations and energetics of H-n-H-e-V-Al complexes (n <= 4) and He-He/He-H/H-H interactions have been studied. It is found that the impurity H atom prefers to occupy the tetrahedral interstitial site (I-tetr-3), but the He atom prefers to occupy the octahedral interstitial site (I-oct-4) in perfect Ti3AlC2. Within a pre-existing Al vacancy, the most favorable site for a He atom is close to tetr-site, meanwhile the H atom preferentially deviates from the vacancy center with the separation 1.3 angstrom along the < 001 > direction. He-H and He-He show a weakly attractive interaction, but weak repulsion occurs in the H-H interaction, which is different from the case of Ti3SiC2. The He-V-Al complex plays an important role in the trapping of H atoms. The He-V-Al cluster can trap up to three H atoms in the absence of H-2 molecules, which leads to the formation of a H-He hybridized bubble. Thus, the He atom can subsequently suppress further aggregation of H atoms and block hydrogen embrittlement and volume swelling.
WOS关键词MECHANICAL-PROPERTIES ; M(N+1)AX(N) PHASES ; SILICON-CARBIDE ; MAX PHASES ; 1ST-PRINCIPLES ; IRRADIATION ; HYDROGEN ; TI3SIC2 ; BEHAVIORS ; STABILITY
资助项目National Key Research and Development Program of China[2016YFB0200504] ; Bureau of International Cooperation, Chinese Academy of Sciences[113462KYSB20160040] ; National Natural Science Foundation of China[11747306]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000441089800065
出版者ROYAL SOC CHEMISTRY
资助机构National Key Research and Development Program of China ; Bureau of International Cooperation, Chinese Academy of Sciences ; National Natural Science Foundation of China
源URL[http://119.78.100.186/handle/113462/59271]  
专题中国科学院近代物理研究所
通讯作者Wang, Canglong; Duan, Wenshan
作者单位1.NorthWest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730000, Gansu, Peoples R China
2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China
3.Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Jiajia,Wang, Canglong,Zhu, Xiaolu,et al. Synergetic effect of H and He impurities in Ti3AlC2: first principles calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20:18766-18774.
APA Liu, Jiajia.,Wang, Canglong.,Zhu, Xiaolu.,Liu, Jitao.,Zhang, Xingming.,...&Yang, Lei.(2018).Synergetic effect of H and He impurities in Ti3AlC2: first principles calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20,18766-18774.
MLA Liu, Jiajia,et al."Synergetic effect of H and He impurities in Ti3AlC2: first principles calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(2018):18766-18774.

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来源：近代物理研究所

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