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

[21] Diffusivity of hydrogen and properties of point defects in beryllium investigated by DFT [J].

Ferry, L. ;

Virot, F. ;

Ferro, Y. ;

Matveev, D. ;

Linsmeier, Ch ;

Barrachin, M. .

JOURNAL OF NUCLEAR MATERIALS, 2019, 524 :323-329

[22] Point defects in silicon crystals studied via complexes with hydrogen [J].

Suezawa, M ;

Fukata, N ;

Takada, Y ;

Taniguchi, R ;

Hori, F ;

Oshima, R .

MICROELECTRONIC ENGINEERING, 2003, 66 (1-4) :258-267

[23] Diffusion of hydrogen in bcc tungsten studied with first principle calculations [J].

Heinola, K. ;

Ahlgren, T. .

JOURNAL OF APPLIED PHYSICS, 2010, 107 (11)

[24] Bond-order potential for point and extended defect simulations in tungsten [J].

Ahlgren, T. ;

Heinola, K. ;

Juslin, N. ;

Kuronen, A. .

JOURNAL OF APPLIED PHYSICS, 2010, 107 (03)

[25] An ab initio study of the peak tensile strength of tungsten with an account of helium point defects [J].

Han, You Sung ;

Tomar, Vikas .

INTERNATIONAL JOURNAL OF PLASTICITY, 2013, 48 :54-71

[26] Interaction of hydrogen impurities with intrinsic point defects at the CuInSe2/CdS interface of chalcopyrite-based solar cells [J].

Marinopoulos, A. G. .

EUROPEAN PHYSICAL JOURNAL B, 2022, 95 (01)

[27] Hydrogen Interaction with Defects in Nanocrystalline, Polycrystalline and Epitaxial Pd Films [J].

Cizek, Jakub ;

Melikhova, Oksana ;

Vlcek, Marian ;

Lukac, Frantisek ;

Vlach, Martin ;

Dobron, Patrik ;

Prochazka, Ivan ;

Anwand, Wolfgang ;

Brauer, Gerhard ;

Wagner, Stefan ;

Uchida, Helmut ;

Gemma, Ryota ;

Pundt, Astrid .

JOURNAL OF NANO RESEARCH, 2014, 26 :123-133

[28] Strong hydrogen trapping at helium in tungsten: Density functional theory calculations [J].

Jiang, B. ;

Wan, F. R. ;

Geng, W. T. .

PHYSICAL REVIEW B, 2010, 81 (13)

[29] Dislocations mediate hydrogen retention in tungsten [J].

Terentyev, D. ;

Dubinko, V. ;

Bakaev, A. ;

Zayachuk, Y. ;

Van Renterghem, W. ;

Grigorev, P. .

NUCLEAR FUSION, 2014, 54 (04)

[30] Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field [J].

Niu, Liang-Liang ;

Zhang, Ying ;

Shu, Xiaolin ;

Jin, Shuo ;

Zhou, Hong-Bo ;

Gao, Fei ;

Lu, Guang-Hong .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2015, 27 (25)

← 1 2 3 4 5 →