Chin. Phys. Lett.  2010, Vol. 27 Issue (12): 127101    DOI: 10.1088/0256-307X/27/12/127101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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
Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191
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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.
Keywords: 71.20.Be      67.63.-r      71.15.Mb      61.72.S-     
Received: 16 April 2010      Published: 23 November 2010
PACS:  71.20.Be (Transition metals and alloys)  
  67.63.-r (Hydrogen and isotopes)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  61.72.S- (Impurities in crystals)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/27/12/127101       OR      https://cpl.iphy.ac.cn/Y2010/V27/I12/127101
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LIU Yue-Lin
ZHOU Hong-Bo
JIN Shuo
ZHANG Ying
LU Guang-Hong
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