Hydrogen interaction with point defects in tungsten

被引：238

作者：

Heinola, K. ^{[1
]}

Ahlgren, T. ^{[1
]}

Nordlund, K. ^{[1
]}

Keinonen, J. ^{[1
]}

机构：

[1] Univ Helsinki, Dept Phys, FIN-00014 Helsinki, Finland

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 09期

关键词：

FIELD-ION MICROSCOPE; GENERALIZED GRADIENT APPROXIMATION; IRRADIATION-INDUCED DEFECTS; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; DEUTERIUM RETENTION; IMPLANTED DEUTERIUM; FREE MIGRATION; METALS; VACANCIES;

D O I：

10.1103/PhysRevB.82.094102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations were used in determining the binding and trapping properties of hydrogen to point defects in tungsten. Hydrogen zero-point vibrations were taken into account. It was concluded that the monovacancy can hold up to five hydrogen atoms at room temperature. The hydrogen was found to distort the self-interstitial atom configuration geometry. The interaction of hydrogen with the transmutation reaction impurities Re and Os were studied. It was found that the substitutional Re and Os have a negligible effect on the hydrogen trapping whereas the interstitial Os may increase the hydrogen inventory in tungsten.

引用

页数：5

共 50 条

[41] Influence of grain boundaries on the radiation-induced defects and hydrogen in nanostructured and coarse-grained tungsten [J].

Valles, G. ;

Panizo-Laiz, M. ;

Gonzalez, C. ;

Martin-Bragado, I. ;

Gonzalez-Arrabal, R. ;

Gordillo, N. ;

Iglesias, R. ;

Guerrero, C. L. ;

Perlado, J. M. ;

Rivera, A. .

ACTA MATERIALIA, 2017, 122 :277-286

[42] Effect of Chrome and Vanadium on the Behavior of Hydrogen and Helium in Tungsten [J].

Li, Meicong ;

Zhang, Zheng ;

Li, Yangyang ;

Zhao, Qiang ;

Huang, Mei ;

Ouyang, Xiaoping .

MATHEMATICAL AND COMPUTATIONAL APPLICATIONS, 2023, 28 (04)

[43] Stable structure of hydrogen atoms trapped in tungsten divacancy [J].

Ohsawa, Kazuhito ;

Toyama, Takeshi ;

Hatano, Yuji ;

Yamaguchi, Masatake ;

Watanabe, Hideo .

JOURNAL OF NUCLEAR MATERIALS, 2019, 527

[44] Defective TiO2 with Intrinsic Point Defects for Photocatalytic Hydrogen Production: A Review [J].

Anaam, Sawsan Abdullah Abduljabbar ;

Saim, Hashim ;

Sahdan, Mohd Zainizan ;

Al-Gheethi, Adel .

INTERNATIONAL JOURNAL OF NANOELECTRONICS AND MATERIALS, 2019, 12 (04) :495-514

[45] A first-principles investigation of interstitial defects in dilute tungsten alloys [J].

Gharaee, Leili ;

Erhart, Paul .

JOURNAL OF NUCLEAR MATERIALS, 2015, 467 :448-456

[46] Machine-learning interatomic potential for radiation damage and defects in tungsten [J].

Byggmastar, J. ;

Hamedani, A. ;

Nordlund, K. ;

Djurabekova, F. .

PHYSICAL REVIEW B, 2019, 100 (14)

[47] Interaction energies of point defects in metals: Non-local effect beyond the LSDA [J].

Hoshino, T ;

Zeller, R ;

Dederichs, PH ;

Asada, T .

PHYSICA B-CONDENSED MATTER, 1997, 237 :361-362

[48] The influence of the interaction mechanism between impurities and point defects on the yellow luminescence band of GaN [J].

Yu, Huidong ;

Wang, Guodong ;

Wang, Shouzhi ;

Liu, Lei ;

Yu, Jiaoxian ;

Li, Qiubo ;

Wang, Zhongxin ;

Qi, Zhanguo ;

Xu, Xiangang ;

Zhang, Lei .

VACUUM, 2025, 234

[49] Influence of the interaction between dislocations and mobile point-defects on the damping spectrum of aluminium [J].

Bremnes, O ;

Carreño-Morelli, B ;

Gremaud, G .

JOURNAL OF ALLOYS AND COMPOUNDS, 2000, 310 :62-67

[50] Analytical Methods for the Calculation of the Elastic Interaction of Point Defects with Dislocation Loops in Hexagonal Crystals [J].

Ostapchuk, P. N. ;

Trotsenko, O. G. .

PHYSICS OF THE SOLID STATE, 2017, 59 (05) :934-943

← 1 2 3 4 5 →