开发具有优异综合性能的核反应堆结构材料是核能发展的基础,并且是长期以来制约核能推广的难点之一。多主元合金(multiprincipal element alloys,MEAs)因具有良好的抗辐照性能、力学性能而被认为是先进反应堆结构材料的候选材料,为新型...开发具有优异综合性能的核反应堆结构材料是核能发展的基础,并且是长期以来制约核能推广的难点之一。多主元合金(multiprincipal element alloys,MEAs)因具有良好的抗辐照性能、力学性能而被认为是先进反应堆结构材料的候选材料,为新型抗辐照材料的设计开辟了广阔空间。近年来,有关多主元合金在辐照损伤方面的研究多试图揭示多主元合金一些因素和特性对辐照过程中缺陷形成与演变的影响。例如:主元种类和数目、主元浓度、晶格畸变、化学短程序等。尽管现有的一些研究结果表明以上因素可以提高多主元合金抗辐照损伤能力,但是在不同辐照条件下,以上因素对多主元合金中缺陷形成和演变的影响机制存在较大差异,难以得出普适性的结论。本文围绕FCC和BCC系两类多主元合金的辐照肿胀、氦泡形成、辐照诱导元素偏析和相变、辐照硬化四方面内容,综述了近年来多主元合金在辐照损伤方面的研究进展,总结了多主元合金提高抗辐照性能的作用机制,并在此基础上对核电结构用多主元合金的未来研究方向做出了展望,包括短程序调控、高熵陶瓷、增材制造、高通量结合机器学习加速材料开发等。最后指出必须从合金成分设计的角度出发,基于材料服役的实际环境来设计新型抗辐照多主元合金。展开更多
Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of dis...Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).展开更多
Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy(HEA)coatings on zirconium substrates.AlCrNbSiTi HEA and Cr coatings were dep...Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy(HEA)coatings on zirconium substrates.AlCrNbSiTi HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology,and scratch tests were subsequently conducted to estimate the adhesion property of the coatings.The results indicated that Cr coatings had better adhesion strength than HEA coatings,and the HEA coatings showed brittleness.The special quasi-random structure approach was used to build HEA models,and Cr/Zr and HEA/Zr interface models were employed to investigate the cohesion between the coatings and Zr substrate using first-principles calculations.The calculated interface energies showed that the cohesion between the Cr coating and the Zr substrate was stronger than that of the HEA coating with Zr.In contrary to Al or Si in the HEA coating,Cr,Nb,and Ti atoms binded strongly with Zr substrate.Based on the calculated elastic constants,it was found that low Cr and high Al content decreased the mechanical performances of HEA coatings.Finally,this study demonstrated the utilization of a combined approach involving first-principles calculations and experimental studies for future HEA coating development.展开更多
The evolution of dislocation loops in austenitic steels irradiated with Fe^(+)is investigated using cluster dynamics(CD)simulations by developing a CD model.The CD predictions are compared with experimental results in...The evolution of dislocation loops in austenitic steels irradiated with Fe^(+)is investigated using cluster dynamics(CD)simulations by developing a CD model.The CD predictions are compared with experimental results in the literature.The number density and average diameter of the dislocation loops obtained from the CD simulations are in good agreement with the experimental data obtained from transmission electron microscopy(TEM)observations of Fe~+-irradiated Solution Annealed 304,Cold Worked 316,and HR3 austenitic steels in the literature.The CD simulation results demonstrate that the diffusion of in-cascade interstitial clusters plays a major role in the dislocation loop density and dislocation loop growth;in particular,for the HR3 austenitic steel,the CD model has verified the effect of temperature on the density and size of the dislocation loops.展开更多
Numerous irradiation-induced gas bubbles are created in the nuclear fuel during irradiation, leading to the change of microstructure and the degradation of mechanical and thermal properties. The grain size of fuel is ...Numerous irradiation-induced gas bubbles are created in the nuclear fuel during irradiation, leading to the change of microstructure and the degradation of mechanical and thermal properties. The grain size of fuel is one of the important factors affecting bubble evolution. In current study, we first predict the thermodynamic behaviors of point defects as well as the interplay between vacancy and gas atom in both UO_(2) and U_(3)Si_(2) according to ab initio approach. Then, we establish the irradiation-induced bubble phase-field model to investigate the formation and evolution of intra-and inter-granular gas bubbles. The effects of fission rate and temperature on the evolutions of bubble morphologies in UO_(2) and U_(3)Si_(2) have been revealed. Especially, a comparison of porosities under different grain sizes is examined and analyzed. To understand the thermal conductivity as functions of grain size and porosity, the heat transfer capability of U_(3)Si_(2) is evaluated.展开更多
文摘开发具有优异综合性能的核反应堆结构材料是核能发展的基础,并且是长期以来制约核能推广的难点之一。多主元合金(multiprincipal element alloys,MEAs)因具有良好的抗辐照性能、力学性能而被认为是先进反应堆结构材料的候选材料,为新型抗辐照材料的设计开辟了广阔空间。近年来,有关多主元合金在辐照损伤方面的研究多试图揭示多主元合金一些因素和特性对辐照过程中缺陷形成与演变的影响。例如:主元种类和数目、主元浓度、晶格畸变、化学短程序等。尽管现有的一些研究结果表明以上因素可以提高多主元合金抗辐照损伤能力,但是在不同辐照条件下,以上因素对多主元合金中缺陷形成和演变的影响机制存在较大差异,难以得出普适性的结论。本文围绕FCC和BCC系两类多主元合金的辐照肿胀、氦泡形成、辐照诱导元素偏析和相变、辐照硬化四方面内容,综述了近年来多主元合金在辐照损伤方面的研究进展,总结了多主元合金提高抗辐照性能的作用机制,并在此基础上对核电结构用多主元合金的未来研究方向做出了展望,包括短程序调控、高熵陶瓷、增材制造、高通量结合机器学习加速材料开发等。最后指出必须从合金成分设计的角度出发,基于材料服役的实际环境来设计新型抗辐照多主元合金。
基金Project supported by the Joint Fund of the National Natural Science Foundation of China–“Ye Qisun”Science Fund(Grant No.U2341251)。
文摘Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).
基金supported by Stability Supports Research Project of Treasury Department(No.197801)Talent Fund of CIAE(No.219213)。
文摘Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy(HEA)coatings on zirconium substrates.AlCrNbSiTi HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology,and scratch tests were subsequently conducted to estimate the adhesion property of the coatings.The results indicated that Cr coatings had better adhesion strength than HEA coatings,and the HEA coatings showed brittleness.The special quasi-random structure approach was used to build HEA models,and Cr/Zr and HEA/Zr interface models were employed to investigate the cohesion between the coatings and Zr substrate using first-principles calculations.The calculated interface energies showed that the cohesion between the Cr coating and the Zr substrate was stronger than that of the HEA coating with Zr.In contrary to Al or Si in the HEA coating,Cr,Nb,and Ti atoms binded strongly with Zr substrate.Based on the calculated elastic constants,it was found that low Cr and high Al content decreased the mechanical performances of HEA coatings.Finally,this study demonstrated the utilization of a combined approach involving first-principles calculations and experimental studies for future HEA coating development.
基金supported by the National Natural Science Foundation of China(No.U1967212)the Fundamental Research Funds for the Central Universities(No.2021MS032)the Nuclear Materials Innovation Foundation(No.WDZC-2023-AW-0305)。
文摘The evolution of dislocation loops in austenitic steels irradiated with Fe^(+)is investigated using cluster dynamics(CD)simulations by developing a CD model.The CD predictions are compared with experimental results in the literature.The number density and average diameter of the dislocation loops obtained from the CD simulations are in good agreement with the experimental data obtained from transmission electron microscopy(TEM)observations of Fe~+-irradiated Solution Annealed 304,Cold Worked 316,and HR3 austenitic steels in the literature.The CD simulation results demonstrate that the diffusion of in-cascade interstitial clusters plays a major role in the dislocation loop density and dislocation loop growth;in particular,for the HR3 austenitic steel,the CD model has verified the effect of temperature on the density and size of the dislocation loops.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.U2167217,12205286,and 11905025)the National MCF Energy Research and Development Program of China (Grant No.2018YFE0308105)。
文摘Numerous irradiation-induced gas bubbles are created in the nuclear fuel during irradiation, leading to the change of microstructure and the degradation of mechanical and thermal properties. The grain size of fuel is one of the important factors affecting bubble evolution. In current study, we first predict the thermodynamic behaviors of point defects as well as the interplay between vacancy and gas atom in both UO_(2) and U_(3)Si_(2) according to ab initio approach. Then, we establish the irradiation-induced bubble phase-field model to investigate the formation and evolution of intra-and inter-granular gas bubbles. The effects of fission rate and temperature on the evolutions of bubble morphologies in UO_(2) and U_(3)Si_(2) have been revealed. Especially, a comparison of porosities under different grain sizes is examined and analyzed. To understand the thermal conductivity as functions of grain size and porosity, the heat transfer capability of U_(3)Si_(2) is evaluated.
