Interstitial Diffusion of C Interacting with Ambient H in Tungsten Crystals

• KATO Daiji

  National Institute for Fusion Science, Toki, Gifu 509-5292, Japan

• IWAKIRI Hirotomo

  University of the Ryukyus, Okinawa 903-0213, Japan

• MORISHITA Kazunori

  Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611-0011, Japan

• MUROGA Takeo

  National Institute for Fusion Science, Toki, Gifu 509-5292, Japan

抄録

Negative binding energies between interstitial C (octahedral) and H (tetrahedral) in a bulk crystal of W (bcc) were obtained with the first-principle calculations, which indicate repulsive interaction in the interstitial C-H pair. The electron cloud associated to the each interstitial atom was analyzed with Bader's method. This analysis gives negative fractional charges of −0.35 and −0.37 for the interstitial C and H, respectively, supporting the repulsive interaction between them. Interstitial diffusion of C was studied including influences of ambient H atoms in the mean field approximation and the ergodic assumption. The calculated diffusion coefficients are significantly increased by the repulsive interaction with the H atoms.

収録刊行物

• Plasma and Fusion Research

  Plasma and Fusion Research 6 2405062-2405062, 2011

  一般社団法人 プラズマ・核融合学会

キーワード

• diffusion coefficient
• interstitial atom
• hydrogen
• carbon
• tungsten
• material-mixing
• first-principle method

詳細情報

• CRID: 1390282680229400192
• NII論文ID: 130002059578
• DOI: 10.1585/pfr.6.2405062
• ISSN: 18806821
• HANDLE: 10655/6436
• Web Site: https://nifs-repository.repo.nii.ac.jp/records/372
• Web Site: http://www.jstage.jst.go.jp/article/pfr/6/0/6_0_2405062/_pdf
• 本文言語コード: en
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