| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Effects of H on Electronic Structure and Ideal Tensile Strength of W: A First-Principles Calculation |
| LIU Yue-Lin, ZHOU Hong-Bo, JIN Shuo, ZHANG Ying, LU Guang-Hong
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Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191
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| Cite this article: |
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LIU Yue-Lin, ZHOU Hong-Bo, JIN Shuo et al 2010 Chin. Phys. Lett. 27 127101 |
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Abstract We investigate the structure, energetics, and the ideal tensile strength of tungsten (W) with hydrogen (H) using a first-principles method. Both density of states (DOS) and the electron localization function (ELF) reveal the underlying physical mechanism that the tetrahedral interstitial H is the most energetically favorable. The first-principles computational tensile test (FPCTT) shows that the ideal tensile strength is 29.1 GPa at the strain of 14% along the [001] direction for the intrinsic W, while it decreases to 27.1 GPa at the strain of 12% when one impurity H atom is embedded into the bulk W. These results provide a useful reference to understand W as a plasma facing material in the nuclear fusion Tokamak.
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| Keywords:
71.20.Be
67.63.-r
71.15.Mb
61.72.S-
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Received: 16 April 2010
Published: 23 November 2010
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| PACS: |
71.20.Be
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(Transition metals and alloys)
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67.63.-r
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(Hydrogen and isotopes)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.72.S-
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(Impurities in crystals)
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