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本工作针对Ti-V-Ta多主元合金中辐照位错环的形成行为，采用分子动力学方法开展了级联重叠模拟，分析讨论了辐照位错环形成的级联重叠机制。研究发现，在Ti-V-Ta多主元合金中，与缺陷团簇的级联重叠可以直接产生不同类型的位错结构，级联重叠后的缺陷构型由PKA能量和预置缺陷团簇的类型和尺寸决定。相较于单次级联碰撞，级联重叠可以提高<100>取向位错环的形成概率。与空位团簇的级联重叠是形成<100>空位位错环的重要机制，而空位团簇的尺寸是形成<100>空位位错环的决定因素，当PKA能量足以溶解缺陷团簇时，更容易形成<100>空位位错环。与间隙团簇的级联重叠是形成<100>间隙位错环的一种可能机制，但发生概率较小。本研究有助于理解Ti-V-Ta多主元合金中辐照缺陷的形成和演化行为，促进材料抗辐照性能的评价，并为难熔高熵合金的成分设计和优化提供理论支持。
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关键词:
- Ti-V-Ta多主元合金 /
- 辐照位错环 /
- 级联重叠 /
- 分子动力学
Among the currently developed multi-principal element alloys (MPEAs), Ti-V-Ta MPEA stands out for its good high-temperature strength, good room-temperature plasticity, stable organizational structure, and low neutron activation, making it a prime candidate for cladding material in special power reactors. The radiation resistance of Ti-V-Ta MPEA is the focus of current research. Dislocation loops are the main irradiation defects in Ti-V-Ta MPEA, which can significantly affect the mechanical properties. Therefore, clarifying the formation mechanism of dislocation loops in Ti-V-Ta HEA can help understand its radiation resistance. The formation behavior of dislocation loops in Ti-V-Ta MPEA was studied based on molecular dynamics method. Cascade overlap simulations with vacancy clusters and interstitial clusters were carried out. The cascade overlap formation mechanism of dislocation loops was analyzed and discussed. In Ti-V-Ta MPEA, the cascade overlap with defect clusters can directly produce different types of dislocation structures. The defect configuration after cascade overlap is determined by the PKA energy and the type and size of the preset defect clusters. Cascade overlap can improve the formation probability of <100> dislocation loops in Ti-V-Ta MPEA. Cascade overlap with vacancy clusters is an important mechanism for the formation of <100> vacancy dislocation loops, and the size of vacancy clusters is the dominant factor for the formation of <100> vacancy dislocation loops. When the PKA energy is enough to dissolve the defect clusters, <100> vacancy dislocation loops are more likely to form. Furthermore, cascade overlap with interstitial clusters in Ti-V-Ta MPEA is a possible mechanism for the formation of <100> interstitial dislocation loops. This study can help to understand the evolution behavior of irradiation defects in Ti-V-Ta MPEA, and provide theoretical support for the composition design and optimization of high-entropy alloys.-
Keywords:
- Ti-V-Ta Multi-Principal Element Alloy /
- Dislocation Loop /
- Cascade Overlap /
- Molecular Dynamics
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