| Citation: | GUI Lijiang, LIU Yuelin. Basic thermodynamic property of oxygen in vanadium: A first-principles study[J]. Journal of Beijing University of Aeronautics and Astronautics, 2017, 43(5): 918-926. doi: 10.13700/j.bh.1001-5965.2016.0357(in Chinese)
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Vanadium (V) is identified as a promising candidate of the structural materials in fusion reactors. Experimental results have demonstrated that the impurity oxygen (O) has great influence on the structure and mechanical properties of V. Employing a first-principles method based on the density functional theory, we study the stability and diffusion property of impurity O as well as its interaction with defect vacancy in V. O atom is energetically favorable to occupy the octahedral insterstitial site with the solution energy of -4.942 eV. The intrinsic optimal diffusion route of O in the interstitial site is octahedral insterstitial site→tetrahedral insterstitial site→octahedral insterstitial site, and the diffusion activation energy is calculated to be 1.728 eV. The diffusion coefficients of O at the different temperature are systematically analyzed. We demonstrate that there is the strong attractive interaction between O and vacancy in V. The trapping energies of one and two O atoms are-0.484 eV and -0.510 eV, respectively. With the increase of the number of O atoms, the trapping energy of the third O becomes the positive value of 0.382 eV, meaning that vacancy cannot bind the additional O atom again. Thus, one vacancy can accommodate as many as two O atoms. It is revealed that the "O1-vacancy" and "O2-vacancy" clusters are easily formed in V. The current results can provide a very useful reference for V as a candidate structural material in a fusion reactor.
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