中熵合金（MEA）表现出优异的机械性能、热性能和耐辐照性，使其成为航空航天和核应用的有希望的候选者。本研究利用分子动力学模拟来检查 PdTi 合金在不同辐照条件下的缺陷行为。使用大型原子/分子大规模并行模拟器 (LAMMPS) 进行模拟，并采用改进的嵌入式原子方法 (MEAM) 来描述原子间相互作用。测试了各种温度、初级碰撞原子 (PKA) 能量和元素比例，以了解缺陷的形成和演变。结果表明，与纯Pd相比，熵增加的PdTi合金在较高温度和PKA能量下表现出显着增强的耐辐照性能。本研究探讨了不同元素比例（包括 Pd、PdTi1.5、PdTi 和 Pd1.5Ti）的影响。研究结果表明，增加 Pd 浓度可以增强合金的耐辐照性，提高缺陷簇的迁移率和复合率。一对一的钯钛比表现出最佳性能。温度分析表明，在300 K和600 K下，PdTi合金在30 keV的PKA能量下表现出优异的耐辐照性能。然而，随着温度升至900 K，耐辐照性能略有下降，而在1200 K时，性能可能会进一步下降。这项研究为 PdTi 中熵合金的辐照演化和抗辐射性能提供了一些有用的见解，这可能有助于了解其在核领域的潜在应用，并有助于 MEA 在该领域的进一步发展。
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Study on the Irradiation Evolution and Radiation Resistance of PdTi Alloys
Medium-entropy alloys (MEAs) exhibit exceptional mechanical properties, thermal properties, and irradiation resistance, making them promising candidates for aerospace and nuclear applications. This study utilized molecular dynamics simulations to examine the defect behavior in PdTi alloys under various irradiation conditions. Simulations were performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) with the modified embedded-atom method (MEAM) potential to describe interatomic interactions. Various temperatures, primary knock-on atom (PKA) energies, and elemental ratios were tested to understand the formation and evolution of defects. The results show that compared to pure Pd, PdTi alloys with increased entropy exhibit significantly enhanced irradiation resistance at higher temperatures and PKA energies. This study explored the impact of different elemental ratios, including Pd, PdTi1.5, PdTi, and Pd1.5Ti. Findings indicate that increasing the Pd concentration enhances the alloy’s irradiation resistance, improving mobility and recombination rates of defect clusters. A one-to-one Pd-to-Ti ratio demonstrated optimal performance. Temperature analysis revealed that at 300 K and 600 K, PdTi alloys exhibit excellent irradiation resistance at a PKA energy of 30 keV. However, as the temperature rises to 900 K, the irradiation resistance decreases slightly, and at 1200 K, the performance is likely to decline further. This study offers some useful insights into the irradiation evolution and radiation resistance of PdTi medium-entropy alloys, which may help inform their potential applications in the nuclear field and contribute to the further development of MEAs in this area.
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