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中国物理学会期刊

纯V和TiVTa合金中刃位错运动及其与位错环之间相互作用的模拟研究

CSTR: 32037.14.aps.74.20241757

Simulation study on edge dislocation motion and its interaction with dislocation loop in pure V and TiVTa alloy

CSTR: 32037.14.aps.74.20241757
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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拖拽机制; 而在TiVTa合金中, 由于存在显著的晶格畸变和局部化学波动, 声子拖拽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-drag mechanism controlling the motion of edge dislocations in the pure V. In the TiVTa alloy, due to inevitable local chemical fluctuations, the phonon-drag 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 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, 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 pure V.

     

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