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

文献情報

出版日 2018-06-25

DOI 10.1039/C8CP02082E

インパクトファクター 3.676

著者

Jiajia Liu, Canglong Wang, Xiaolu Zhu, Jitao Liu, Xingming Zhang, Xueqiang Gou, Wenshan Duan, Lei Yang

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要旨

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 Hn–He–VAl 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 (Itetr-3), but the He atom prefers to occupy the octahedral interstitial site (Ioct-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 Å 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–VAl complex plays an important role in the trapping of H atoms. The He–VAl cluster can trap up to three H atoms in the absence of H2 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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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

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Physical Chemistry Chemical Physics

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