Chinese Physics B, Volume. 29, Issue 9, (2020)
Size effect of He clusters on the interactions with self-interstitial tungsten atoms at different temperatures
Fig. 1. The most stable configuration of He4, He6, He13, He26 and He55 clusters in tungsten. The balls represent helium atoms and the black sticks connect two helium atoms within the distance of 2.0 Å. The rainbow colors of the balls represent the atomic potential energies from −0.98 eV (blue) to 0.44 eV (red). The surface mesh is constructed and the transparency is 50% in order to show clearly.
Fig. 2. The average binding energy and trapping energy versus the size of the helium cluster.
Fig. 3. The behaviors of SIAs and the He6 cluster at different temperatures: (a) the crowdion and the He6 cluster tightly bind at 300 K; (b) the crowdion rotates and rearranges its location around the He6 at 1000 K; (c) the crowdion even diffuses away from the He6 at 1000 K; (d) the crowdion is not shown here and the He6 dissociates into several separated helium atoms at 3500 K. The bigger and smaller balls represent helium and tungsten, respectively. The colors of balls with rainbow represent atomic potential energies from −8.00 eV (blue) to 1.13 eV (red). The black sticks connect two atoms within the distances of 2.0 Å and 2.5 Å for He and W, respectively. Only the tungsten atoms with high potential energy are shown here for clarity.
Fig. 4. The behaviors of SIAs and the He13 cluster at different temperatures: (a) one crowdion and He13 tightly combine at 300 K; (b) the crowdion rotates and rearranges its position around the He13 at 1000 K; (c) and (d) an extra Frenkel pair is created to form a two-combined crowdion which rotates and change its position at 2000 K; (e) an extra Frenkel pair is created, and three crowdions separate and diffuse away from the He13 at 3500 K. The graph settings are the same as Fig.
Fig. 5. The behaviors of SIAs around the He26 cluster at different temperatures. The configuration of dispersed crowdions is almost unchanged at (a) 300 K and (b) 1000 K; (c) the atomic structure of He26; (d) at 2000 K, the SIAs change their positions and form a four-combined crowdion, and (e) the four-combined crowdion cluster rotates and changes its position; (f) extra one or (g) two Frenkel pairs are created to form a combined crowdion cluster at 3000 K, which can rotate and change its position around the He26. The red arrows in the figure show the crowdions and their orientations. The graph settings are the same as Fig.
Fig. 6. The behaviors of SIAs around the He55 cluster at different temperatures: (a) eight insterstitial atoms disperse randomly around the He55 and the atomic structure is almost unchanged at 300 K; (b) the SIAs self-assemble and form a dislocation loop (containing 10 SIAs) at 1000 K; the dislocation loop can rotate between (c) 〈100〉 and (d) 〈111〉 orientations at 2000 K. The graph settings are the same as Fig.
Fig. 7. The variations of displacement of mass center of the He
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Jinlong Wang, Wenqiang Dang, Daping Liu, Zhichao Guo. Size effect of He clusters on the interactions with self-interstitial tungsten atoms at different temperatures[J]. Chinese Physics B, 2020, 29(9):
Received: Mar. 31, 2020
Accepted: --
Published Online: Apr. 29, 2021
The Author Email: Wang Jinlong (530262320@qq.com)