Article
Materials Science, Multidisciplinary
Anil Boda, Sakshi Bajania, Sk. Musharaf Ali, K. T. Shenoy, Sadhana Mohan
Summary: In this study, the interaction and dynamical behaviors of hydrogen isotopes in bcc Cr lattice were investigated using density functional theory. It was found that the lighter H atom exhibits higher diffusion, permeability, and solubility compared to the heavier D and T atoms. The results obtained here may be helpful in designing suitable materials to prevent tritium permeation in the future.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
X. L. Xiong, H. X. Ma, L. N. Zhang, K. K. Song, Yu Yan, Ping Qian, Y. J. Su
Summary: The energetics of hydrogen atoms adsorption and absorption on the bcc-Fe(100) surface were investigated using DFT. It was found that the permeation of hydrogen atoms from the surface into the bulk via hopping between nearest-neighbor T-sites is an endothermic process determined by the surface permeation barrier. Based on thermodynamic analysis, it was predicted that surfaces doped with Mn, Cr, and V have lower hydrogen coverage and higher permeation barriers, while surfaces doped with W, Nb, Mo, Ti, Co, and C have higher hydrogen coverage and permeation barriers compared to the pure-Fe surface. Doping these alloy elements inhibits hydrogen diffusivity and guides the design of hydrogen-resistant surfaces for steel.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Shaosong Huang, Jie Tian, Yu Liu
Summary: This study investigates the behavior of hydrogen in different bulk vanadium carbides, showing that carbon vacancies and structural symmetry influence the stability of VxCy phases; the H diffusion barrier properties are significantly improved due to a large endothermic detrapping energy from C vacancies; too many C vacancies may result in decreased energy barriers for H detrapping, but vacancy-ordered V4C3 shows promise as a hydrogen permeation barrier.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Yanli Lu, Yi Wang, Yifan Wang, Meng Gao, Yao Chen, Zheng Chen
Summary: The study found that the hydrogen solution energy of V-Ni-M alloys is higher than pure vanadium, but the ability to capture hydrogen atoms is lower. In addition, V-Ni-M alloys exhibit higher resistance to embrittlement and smaller diffusion coefficients, making them suitable for hydrogen separation. In terms of mechanical properties, V-Ni-Ti has the best deformation resistance, while V-Ni-Si performs best in terms of thermal properties.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Ceramics
Xin-Dong Pan, Yu-Ping Xu, Tao Lu, Yi-Ming Lyu, Hai-Shan Zhou, Zhong-Shi Yang, Guo-Jian Niu, Xiao-Chun Li, Fei Gao, Guang-Nan Luo
Summary: This study investigated the dissolution, clustering, and diffusion behavior of hydrogen in bulk alpha-Al2O3 through first-principles calculations, revealing that the most stable form of hydrogen in this material is the H2 molecule. The strong attraction between two H atoms at neighboring octahedral interstitial sites can lead to cluster formation. Additionally, the high dissolution energy and migration barrier of the H2 molecule in alpha-Al2O3 make hydrogen permeability low.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Shuai Tang, Lin-xian Li, Qing Peng, Hai-le Yan, Ming-hui Cai, Jian-ping Li, Zhen-yu Liu, Guo-dong Wang
Summary: This study investigates the effect of carbon vacancies on the hydrogen trapping of defect-complexes in vanadium carbide using first-principles calculations. The results show that carbon vacancies enhance the hydrogen trapping ability by reducing the chemical and mechanical effects on H atom solution energy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jiayao Qin, Zhigao Liu, Wei Zhao, Dianhui Wang, Yanli Zhang, Yan Zhong, Xiaohui Zhang, Zhongmin Wang, Chaohao Hu, Jiangwen Liu
Summary: Hydrogen embrittlement causes material degradation in metal-hydrogen systems. Alloying with Ni can improve the stability and resistance to H embrittlement of VHx phases in pure V. The addition of Ni helps reduce the H trapping ability of vacancies and suppresses H retention in V.
Article
Engineering, Chemical
S. R. Kuzenov, V. N. Alimov, A. O. Busnyuk, E. U. Peredistov, A. I. Livshits
Summary: Vanadium alloy membranes with added Fe are a promising alternative to palladium alloy membranes for producing ultrapure hydrogen. The hydrogen permeation through the studied alloys was significantly higher than through a similar Pd membrane. The hydrogen diffusivity in the alloy decreased with increasing alloying degree kappa and was generally lower than in pure V.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Nuclear Science & Technology
Pengbo Zhang, Xing Wang, Mingliang Wei, Yichao Wang, Tingting Zou
Summary: In this study, we systematically investigated the interactions between helium and different substitutional solute elements in vanadium using first-principles calculations. We found that early transition solutes have attractive interactions with helium, while other solutes have repulsive interactions. The presence of certain solute elements can significantly reduce the diffusion of helium, while others have little effect. Furthermore, the binding of solute elements and vacancy can inhibit the clustering of helium and increase the stability of solute-vacancy clusters.
NUCLEAR MATERIALS AND ENERGY
(2022)
Article
Chemistry, Physical
Yang Fu, Tong Li, Ya-Bin Yan, Xiao-Yuan Wang, Ming-Liang Zhu, Fu-Zhen Xuan
Summary: In this study, the mechanism of metal-H interaction in Cr-Mo steels was investigated. The results showed that different atomic doping had different effects on hydrogen behavior in the steel, with C, Si, and Mo doping making the solid solution of hydrogen easier, while Mn and Cr doping made it more difficult.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Mingliang Wei, Xing Wang, Pengbo Zhang, Jijun Zhao, Pengfei Zheng, Jiming Chen
Summary: We conducted first-principles calculations to investigate the interactions between 26 transition elements (TEs) and hydrogen/vacancy in vanadium. The results show that hydrogen prefers to occupy the tetrahedral interstitial sites in the presence of substitutional solute elements. Hydrogen has attractive interactions with early transition elements and repulsive interactions with other TEs. The effect of solid solution elements on hydrogen diffusivity varies, and most TEs can stabilize TE-vacancy-H clusters. The understanding of TEs-H interactions and hydrogen retention in vanadium alloys under irradiation is deepened.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Xin-Dong Pan, Xiao-Chun Li, Jinlong Wang, Bai-Chuan Xu, Yi-Ming Lyu, Yu-Ping Xu, Xueli Zhao, Hai -Shan Zhou, Guang-Nan Luo
Summary: First-principles theory was used to identify the structure of gamma-Al2O3. The hydrogen dissolution and diffusion behavior was further studied, revealing that the permeation reduction factor (PRF) of gamma-Al2O3 is lower than that of alpha-Al2O3. The calculations showed that the stability of Al vacancies at the octahedral interstitial site (VAl-3 -OIS) is higher than that at the tetrahedral interstitial site (V-3 Al -TIS), indicating the preferred formation of VAl-3 -OIS in both Al-rich and O-rich environments in gamma-Al2O3.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Minghui Wang, Fangling Yang, Yuqi Chen, Tao Gao, Jianjun Wei, Zongbiao Ye, Fujun Gou
Summary: The diffusion behavior of hydrogen on tin-covered tungsten surfaces was studied using density functional theory. It was found that tin atoms strongly adsorb on the tungsten surface and can reduce the diffusion energy barriers of hydrogen, making diffusion easier. However, the coverage of tin has little impact on the diffusion of hydrogen in the sub-surface of tungsten.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Correction
Chemistry, Physical
Shuai Tang, Lin-xian Li, Qing Peng, Hai-le Yan, Ming-hui Cai, Jian-ping Li, Zhen-yu Liu, Guo-dong Wang
Summary: This paper is a correction to the research conducted by Shuai Tang et al. on hydrogen trapping in interstitial-vacancy complexes in vanadium carbide. Through first-principles calculations and analysis, they have obtained new insights into this process.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Min Wu, Haojie Zhu, Jing Wang, Junliang Wang, Jianguo Zhu
Summary: Hydrogen embrittlement is a major obstacle for the application of hydrogen energy. This study found that doping nickel in iron structures can suppress hydrogen diffusion, which is significant for understanding hydrogen embrittlement.
CHEMICAL PHYSICS LETTERS
(2023)
