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利用分子动力学对纯V和TiVTa等比合金中的刃位错运动以及刃位错与位错环之间的相互作用开展模拟研究. 结果表明, 纯V中控制刃位错运动的是声子阻力机制; 而在TiVTa合金中, 由于存在显著的晶格畸变和局部化学波动, 声子阻力机制和纳米段脱陷机制同时控制刃位错运动. 在纯V和TiVTa合金中加入不同尺寸的间隙$ \left\langle {100} \right\rangle $环和$ \left\langle {111} \right\rangle $环, 发现位错与环之间存在两种相互作用机制: 对于小尺寸位错环, 位错倾向于吸收位错环后继续运动; 对于大尺寸位错环, 位错倾向于切过位错环后继续运动. 位错环对位错的阻碍作用随着位错环尺寸的增加而增加、随着温度的升高而降低. $ \left\langle {111} \right\rangle $环由于极强的移动性, 对位错运动产生的阻碍作用低于$ \left\langle {100} \right\rangle $环, 而这种差异在TiVTa合金中降低, 因为TiVTa合金中显著的晶格畸变降低了$ \left\langle {111} \right\rangle $环的移动性.
The motion of edge dislocations and the interaction between edge dislocations and dislocation loops in pure V and TiVTa alloy are simulated in this work, with the aim to reveal the influences of the existence of $ \left\langle {111} \right\rangle $ dislocation loops, which are dominant in pure V, and $ \left\langle {100} \right\rangle $ dislocation loops, which are dominant in TiVTa alloy, on the irradiation properties of materials and the differences between the irradiation properties influenced by the two types of dislocation loops. The edge dislocations and $ \left\langle {100} \right\rangle $ loops and $ \left\langle {111} \right\rangle $ loops with different sizes are introduced into pure V and TiVTa alloy by using molecular dynamics simulation technology. The effects of loop type, loop size, and temperature on the interaction between edge dislocations and dislocation loops in pure V and TiVTa alloy are compared with each other and analyzed. The differences in interaction between dislocations and dislocation loops are summarized, and the reasons are revealed. The simulation results of edge dislocation motion reveal that the velocity of edge dislocations in the pure V decreases with temperature increasing, while the velocity of edge dislocations in the TiVTa alloy shows no significant relation to temperature. This is due to phonon resistance mechanism controlling the motion of edge dislocations in the pure V. In the TiVTa alloy, due to inevitable local chemical fluctuations, the phonon resistance mechanism and the nanoscale segment detrapping mechanism simultaneously control the motion of edge dislocations. The simulation results of the interaction between edge dislocations and dislocation loops show that there are two kinds of interaction mechanisms between dislocations and loops in pure V alloy and TiVTa alloy: for small dislocation loops, dislocations tend to absorb the loops and continue to move; for large dislocation loops, dislocations tend to go through the loops and then move forward. With the size of dislocation loop increasing, the stress required for dislocations to detach from the dislocation loops also increases. With the increase of temperature, the stress required for dislocations to detach from the dislocation loops decreases. This is because the larger the size of the loops, the larger the contact area between dislocations and loops is and the greater the obstacle presented by the loops. With the increase in temperature, atomic vibrations are accelerated, and the hindrance of the loops is reduced. When comparing the interaction between $ \left\langle {100} \right\rangle $ loops and $ \left\langle {111} \right\rangle $ loops and dislocations, it is found that the hindrance of $ \left\langle {111} \right\rangle $ loops to dislocation movement is lower than that of $ \left\langle {100} \right\rangle $ loops, and the difference in the hindrance to dislocation between $ \left\langle {100} \right\rangle $ loops and $ \left\langle {111} \right\rangle $ loops is more significant in pure V than what is observed in TiVTa alloy. This is because the mobility of $ \left\langle {111} \right\rangle $ loops is higher than that of $ \left\langle {100} \right\rangle $ loops, the hindrance to dislocation motion of $ \left\langle {111} \right\rangle $ loops is lower than that of $ \left\langle {100} \right\rangle $ loops. However, in the TiVTa alloy, significant lattice distortion reduces the mobility of $ \left\langle {111} \right\rangle $ loops. Therefore, the hindrance of $ \left\langle {111} \right\rangle $ loops in the TiVTa alloy is lower than that of $ \left\langle {100} \right\rangle $ loops, but the difference between them is reduced compared with what is observed in the pure V. 
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Keywords:
- molecular dynamics /
- TiVTa alloy /
- ddge dislocation /
- dislocation loop
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图 1 位错与位错环相互作用模型示意图
Fig. 1. Simulation model of the interaction between dislocation and dislocation loop.
图 2 刃位错运动的时间位移曲线 (a)纯V; (b) TiVTa合金
Fig. 2. Time-displacement curves of edge dislocation: (a) Pure V; (b) TiVTa alloy.
图 3 位错运动速度随温度和应力的变化 (a)纯V; (b) TiVTa合金
Fig. 3. Dislocation velocity with temperature and stress: (a) Pure V; (b) TiVTa alloy.
图 5 纯V中位错与间隙数为60的$ \left\langle {100} \right\rangle $环在150 MPa下相互作用的可视化图像 (a) t = 0 ps; (b) t = 20 ps; (c) t = 24 ps; (d) t = 28 ps; (e) t = 36 ps
Fig. 5. Interaction between dislocation and $ \left\langle {100} \right\rangle $ loop with 60 SIAs at 150 MPa in pure V: (a) t = 0 ps; (b) t = 20 ps; (c) t = 24 ps; (d) t = 28 ps; (e) t = 36 ps.
图 6 纯V中位错与间隙数为144的$ \left\langle {100} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 22 ps; (c) t = 160 ps
Fig. 6. Interaction between dislocation and $ \left\langle {100} \right\rangle $ loop with 144 SIAs in pure V: (a) t = 0 ps; (b) t = 22 ps; (c) t = 160 ps.
图 7 纯V中位错与间隙数为64的$ \left\langle {111} \right\rangle $环的相互作用 (a) t = 16 ps; (b) t = 20 ps; (c) t = 24 ps
Fig. 7. Interaction between dislocation and $ \left\langle {111} \right\rangle $ loop with 64 SIAs in pure V: (a) t = 16 ps; (b) t = 20 ps; (c) t = 24 ps.
图 8 纯V中位错与间隙数为144的$ \left\langle {111} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 20 ps; (c) t = 22 ps; (d) t = 76 ps; (e) t = 118 ps; (f) t = 124 ps
Fig. 8. Interaction between dislocation and $ \left\langle {111} \right\rangle $ loop with 144 SIAs in pure V: (a) t = 0 ps; (b) t = 20 ps; (c) t = 22 ps; (d) t = 76 ps; (e) t = 118 ps; (f) t = 124 ps.
图 9 TiVTa合金中刃位错与$ \left\langle {111} \right\rangle $环的可视化图像
Fig. 9. Edge dislocation and $ \left\langle {111} \right\rangle $ loop in TiVTa alloy.
图 10 TiVTa合金中位错与间隙数为60的$ \left\langle {100} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 132 ps; (c) t = 144 ps
Fig. 10. Interaction between dislocation and $ \left\langle {100} \right\rangle $ loop with 60 SIAs in TiVTa alloy: (a) t = 0 ps; (b) t = 132 ps; (c) t = 144 ps.
图 11 TiVTa合金中位错与间隙数为64的$ \left\langle {111} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 160 ps; (c) t = 212 ps
Fig. 11. Interaction between dislocation and $ \left\langle {111} \right\rangle $ loop with 64 SIAs in TiVTa alloy: (a) t = 0 ps; (b) t = 160 ps; (c) t = 212 ps.
图 12 550 MPa下TiVTa合金中位错与间隙数为400的$ \left\langle {111} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 32 ps; (c) t = 36 ps; (d) t = 52 ps; (e) t = 60 ps
Fig. 12. Interaction between dislocation and $ \left\langle {111} \right\rangle $ loop with 400 SIAs in TiVTa alloy at 550 MPa: (a) t = 0 ps; (b) t = 32 ps; (c) t = 36 ps; (d) t = 52 ps; (e) t = 60 ps.
图 13 550 MPa下TiVTa合金中位错与间隙数为416的$ \left\langle {100} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 28 ps; (c) t = 60 ps; (d) t = 68 ps
Fig. 13. Interaction between dislocation and $ \left\langle {100} \right\rangle $ loop with 416 SIAs in TiVTa alloy at 550 MPa: (a) t = 0 ps; (b) t = 28 ps; (c) t = 60 ps; (d) t = 68 ps.
图 14 700 K下纯V中位错与间隙数为144的$ \left\langle {100} \right\rangle $环的相互作用 (a) t = 0 ps; (b) t = 24 ps; (c) t = 28 ps; (d) t = 40 ps; (e) t = 48 ps
Fig. 14. Interaction between dislocation and $ \left\langle {100} \right\rangle $ loop with 144 SIAs at 700 K in pure V: (a) t = 0 ps; (b) t = 24 ps; (c) t = 28 ps; (d) t = 40 ps; (e) t = 48 ps.
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