Stability and diffusion properties of self-interstitial atoms in tungsten:a first-principles investigation |
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Authors: | CHEN Long LIU YueLin ZHOU HongBo JIN Shuo ZHANG Ying & LU GuangHong |
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Institution: | 1* 1 Department of Physics,Beihang University,Beijing 100191,China;2 Department of Physics,Yantai University,Yantai 264005,China |
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Abstract: | Employing a first-principles method based on the density function theory,we systematically investigate the structures,stability and diffusion of self-interstitial atoms(SIAs) in tungsten(W).The <111> dumbbell is shown to be the most stable SIA defect configuration with the formation energy of ~9.43 eV.The on-site rotation modes can be described by a quite soft floating mechanism and a down-hill "drift" diffusion process from <110> dumbbell to <111> dumbbell and from <001> dumbbell to <110> dumbbell,respectively.Among different SIA configurations jumping to near neighboring site,the <111> dumbbell is more preferable to migrate directly to first-nearest-neighboring site with a much lower energy barrier of 0.004 eV.These results provide a useful reference for W as a candidate plasma facing material in fusion Tokamak. |
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Keywords: | tungsten self-interstitial stability diffusion first-principles |
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