Primary radiation damage characteristics in displacement cascades of FeCrAl alloys

Ye, Tianzhou; Yao, Huan; Wu, Yingwei; Zhang, Houcheng; Wu, Junmei; Wang, Mingjun; Tian, Wenxi; Su, G.H.; Qiu, Suizheng

doi:10.1016/j.jnucmat.2021.152909

Cited by 21 publications

(10 citation statements)

References 54 publications

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“…A lower PKA energy was used because we aimed to study point defects in the collision cascade. MD simulations at low PKA energies (1-5 keV [47] or 0.5-15 keV [48]) have also been reported by several researchers. For all simulations, the temperature was set to 300 K and three-dimensional periodic boundary conditions were used.…”

Section: Model and Radiation Damage Processsupporting

confidence: 58%

“…So, 10 cascades in the <135> direction were performed in this paper. It was worth noting that electron-phonon coupling and electron-stopping effects were not included in the simulations, as has been the case in some of the literature [47,48,50]. At these PKA energies and for the focus on point defects in this paper, it is not important.…”

Section: Model and Radiation Damage Processmentioning

confidence: 99%

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Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Guo,

Liang,

Wan

2024

Modelling Simul. Mater. Sci. Eng.

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Austenitic steels are recognized as excellent structural materials for pressurized water reactors (PWRs) due to their outstanding mechanical properties and radiation resistance. However, compared to the widely studied FeCrNi series of steels, little is known about the radiation resistance of FeCrNiMn steel. In this study, the generation and evolution of radiation-induced defects in FeCrNiMn steel were investigated by molecular dynamics (MD) simulations. The results showed that more defect atoms were produced in the thermal spike stage, but fewer defects survived at the end of the cascades in FeCrNiMn compared to pure Fe. Point defect properties were analyzed by molecular static (MS), and the formation energies of defects in FeCrNiMn were lower than those of pure Fe, while the migration energies were higher. Compared to FeCrNi, FeCrNiMn had smaller migration energies and a larger overlap of vacancy and interstitial migration energies. The low vacancy formation energies and widely overlapping migration energies suggested that the number of point defects in the thermal spike stage was higher, but the possibility of recombination was greater. Additionally, Mn exhibited the smallest interstitial formation energy and migration energy. The difference in defect migration energies revealed that vacancy and interstitial defects migrate through different alloy constituent elements. This study revealed the underlying mechanism for the excellent irradiation resistance of FeCrNiMn.

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Section: Model and Radiation Damage Processsupporting

confidence: 58%

Section: Model and Radiation Damage Processmentioning

confidence: 99%

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Guo,

Liang,

Wan

2024

Modelling Simul. Mater. Sci. Eng.

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“…As the primary factor in determining the strength of a nuclear structure, the choice of materials used is crucial. Many studies have reported that high and medium entropy alloys are promising structural materials for atomic energy applications due to their outstanding mechanical behaviour in the broader range of temperatures [11,12] and their excellent resistance to irradiation damage [13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

“…They also employed the average atom method to predict the effect of chemical composition randomness on irradiation damage in Fe-Ni-Co-Cr-Cu. Ye et al [17] predicted the impact of irradiation damage in Fe-Cr-Al medium entropy alloy using MD simulations. They indicated that the NRT model agrees with MD results at lower PKA energies.…”

Section: Introductionmentioning

confidence: 99%

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys

Singh,

Parashar

2023

Phys. Scr.

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In this article, molecular dynamics simulations were performed to study the effect of irradiation damage on the tensile and shock compression behaviour of multi-elemental alloys (medium and high entropy alloys). These simulations were divided into three broad stages; in the first section, a displacement cascade was generated in the simulation box using primary knock-on atoms (PKA) with kinetic energy in the range of 0.25 to 2 keV. In the second stage, the same defected crystal was subjected to tensile loading to study the deformation mechanism of multi-elemental alloys containing these irradiation-induced defects. In the last stage, tensile loading was replaced by ultrashort shock pulse loading. Irradiation damage significantly alters the tensile strength of Fe-Ni-Co-Cr-Cu and Fe-Ni-Cr alloys. The primary deformation governing mechanism is the spatial distribution of stacking faults and partial dislocations during deformation. Lattice distortion reduces the tensile strength of multi-elemental alloys compared to A-atom configurations. In shock loading, the shock resistance capability of irradiated Fe-Ni-Co-Cr-Cu was better than Fe-Ni-Cr alloy. Lattice distortion in random multi-elemental alloys helps in mitigating the shock propagation.

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“…However, interaction between impinging particles and materials may last a few of femtoseconds in matrix under irradiation, which leads to an acceleration of the primary knock-on atom energy (E PKA ) [6]. Though the spatial and temporal resolutions required in a cascade evolution investigation are not available in any experimental methods now, the classical MD simulations make it possible to study such a cascade process with spatial size in atomic scale and temporal resolution in femtosecond level [7][8][9] in recent decades, whose model is based on the traditional Newtonian calculation of interactions between particles (atoms or molecules) and the determination of the interparticle potential field. As the simplest type of crystal, the point defect in pure metal is one of the most frequently studied topics of irradiation damage.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of irradiated defect clusters evolution in different crystal structures

Guo¹,

Li²,

Wang³

et al. 2022

Phys. Scr.

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Irradiation damage is an important cause of material failure in in-service nuclear reactors. It is important to explore the resistance to irradiation of metals with different crystal structures. As the formation and evolution of point defects on the atomic scale caused by cascade collisions in the early stages of irradiation are currently difficult to observe experimentally, it is currently possible to simulate the dynamic process of irradiation damage on the atomic scale by means of molecular dynamics (MD) methods. In this paper, some atomic scale numerical simulations are performed to study the irradiation behaviour and displacement cascades in metals with different crystal structures of bcc-Fe, hcp-Ti, hcp-Zr and fcc-Ni by the MD methods. The effect of temperature and the magnitude of the primary knock-on atom (PKA) energy on the generation and evolution of point defects is mainly studied. Results show that an increase in cascade energies from 0.5 keV to 10 keV can significantly promote defect formation for different crystal structures, while ambient temperature (T) has a slight effect on the number of surviving defects. The simulations also illustrate that high-energy cascades can significantly promote the formation of defect clusters. Statistical results of the displacement cascades show that bcc-Fe produces a small number of stable defects, a small cluster size and number relative to fcc-Ni, hcp-Ti, and hcp-Zr structures, which indicates that the bcc-Fe structure has a good radiation resistance. These findings could provide an appropriate idea for obtaining potential radiation-resistant materials for nuclear reactors.

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Primary radiation damage characteristics in displacement cascades of FeCrAl alloys

Cited by 21 publications

References 54 publications

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys

Molecular dynamics simulations of irradiated defect clusters evolution in different crystal structures

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