• Nuclear Engineering and Technology
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• v.35 no.5
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• pp.497-505
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• 2003

This paper describes a computational approach to the quantification of primary damage under irradiation and demonstrates the effect of neutron energy spectra on the formation of the displacement cascade. The development of displacement cascades in ${\alpha}-Iron$ has been simulated using the MOLDY code - a molecular dynamics code for simulating radiation damage. The primary knock-on atom energy, key input to the MOLDY code, was determined from the SPECTER code calculation on two neutron spectra. The two neutron spectra include; (i) neutron spectrum in the instrumented irradiation capsule of the high-flux advanced neutron application reactor (HANARO), and (ii) neutron spectrum at the inner surface of the reactor pressure vessel steel for the Younggwang nuclear power plant No.5 (YG 5). Minor differences in the normalized neutron spectra between the two spectra produce similar values of PKA energy, which are 4.7 keV for HANARO and 5.3 keV for YG 5. This similarity implies that primary damage to the components of the commercial nuclear reactors should be well simulated by irradiation in the HANARO. Moreover, the application of the MD calculations corroborates this statement by comparing cascades simulation results.

• Nuclear Engineering and Technology
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• v.46 no.4
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• pp.475-480
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• 2014

We developed a simple method to prepare the displacement damage cross section of SiC using NJOY and SRIM/TRIM. The number of displacements per atom (DPA) dependent on primary knock-on atom (PKA) energy was computed using SRIM/TRIM and it is directly used by NJOY/HEATR to compute the neutron energy dependent DPA cross sections which are required to estimate the accumulated DPA of nuclear material. SiC DPA cross section is published as a table in DeCART 47 energy group structure. Proposed methodology can be easily extended to other materials.

• Nuclear Engineering and Technology
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• v.56 no.4
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• pp.1480-1489
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• 2024

Displacement cascade behaviors of Ti-6Al-4V alloys are investigated using molecular dynamics (MD) simulation. The embedded atom method (EAM) potential including Ti, Al and V elements is modified by adding Ziegler-Biersack-Littmark (ZBL) potential to describe the short-range interaction among different atoms. The time evolution of displacement cascades at the atomic scale is quantitatively evaluated with the energy of primary knock-on atom (PKA) ranging from 0.5 keV to 15 keV, and that for pure Ti is also computed as a comparison. The effects of temperature and incident direction of PKA are studied in detail. The results show that the temperature reduces the number of surviving Frenkel pairs (FPs), and the incident direction of PKA shows little correlation with them. Furthermore, the increasing temperature promotes the point defects to form clusters but reduces the number of defects due to the accelerated recombination of vacancies and interstitial atoms at relatively high temperature. The cluster fractions of interstitials and vacancies both increase with the PKA energy, whereas the increase of interstitial cluster is slightly larger due to their higher mobility. Compared to pure Ti, the presence of Al and V is beneficial to the formation of interstitial clusters and indirectly hinders the production of vacancy clusters.

• Nuclear Engineering and Technology
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• v.52 no.7
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• pp.1537-1544
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• 2020

Molecular dynamics (MD) simulations were conducted to investigate the temperature effects on the primary damage in gallium nitride (GaN) material. Five temperatures ranging from 300 K to 900 K were studied for 10 keV Ga primary knock-on atom (PKA) with inject direction of [0001]. The results of MD simulations showed that threshold displacement energy (E_d) was affected by temperatures and at higher temperature, it was larger. The evolutions of defects under various temperatures were similar. However, the higher temperature was found to increase the peak number, peak time, final time and recombination efficiency while decreasing the final number. With regard to clusters, isolated point defects and little clusters were common clusters and the fraction of point defects increased with temperature for vacancy clusters, whereas it did not appear in the interstitial clusters. Finally, at each temperature, the number of Ga interstitial atoms was larger than that of N and besides that, there were other different results of specific types of split interstitial atoms.

• Nuclear Engineering and Technology
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• v.54 no.8
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• pp.2783-2791
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• 2022

Molecular dynamics simulations were performed to predict the behavior of graphite atoms under neutron irradiation using large-scale atomic/molecular massively parallel simulator (LAMMPS) package with adaptive intermolecular reactive empirical bond order (AIREBOM) potential. Defect structures of graphite were compared with results from previous studies by means of density functional theory (DFT) calculations. The quantitative relation between primary knock-on atom (PKA) energy and irradiation damage on graphite was calculated. and the effect of PKA direction on the amount of defects is estimated by counting displaced atoms. Defects are classified into four groups: structural defects, energy defects, vacancies, and near-defect structures, where a structural defect is further subdivided into six types by decision tree method which is one of the supervised machine learning techniques.

• Nuclear Engineering and Technology
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• v.50 no.6
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• pp.907-914
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• 2018

In this article, we conducted molecular dynamics simulations to investigate the effect of applied strain and temperature on irradiation-induced damage in alpha-zirconium. Cascade simulations were performed with primary knock-on atom energies ranging between 1 and 20 KeV, hydrostatic and uniaxial strain values ranging from -2% (compression) to 2% (tensile), and temperatures ranging from 100 to 1000 K. Results demonstrated that the number of defects increased when the displacement cascade proceeded under tensile uniaxial hydrostatic strain. In contrast, compressive strain states tended to decrease the defect production rate as compared with the reference no-strain condition. The proportions of vacancy and interstitial clustering increased by approximately 45% and 55% and 25% and 32% for 2% hydrostatic and uniaxial strain systems, respectively, as compared with the unstrained system, whereas both strain fields resulted in a 15-30% decrease in vacancy and interstitial clustering under compressive conditions. Tensile strains, specifically hydrostatic strain, tended to produce larger sized vacancy and interstitial clusters, whereas compressive strain systems did not significantly affect the size of defect clusters as compared with the reference no-strain condition. The influence of the strain system on radiation damage became more significant at lower temperatures because of less annealing than in higher temperature systems.

• Nuclear Engineering and Technology
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• v.53 no.5
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• pp.1587-1592
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• 2021

The effects of the symmetrical tilt Σ5 (310) <001> grain boundary (GB) on the evolution of radiation-induced point defects in pure δ-plutonium (Pu) were studied by Molecular dynamics (MD) simulations. The evolution of radiation-induced point defects was obtained when primary knock-on atom (PKA) was respectively set as -15 Å and 15 Å far from the GB and the number of residual defects was obtained as the distance from PKA to GB was changed. According to the results, compared with vacancies, interstitial atoms were more easily absorbed by GB. In addition, the formation energy of point defects was also calculated. The results showed that there was almost no difference for the formation energy of vacancies in the all matrix. However, the formation energy of interstitial atoms close to the GB was lower than that in the other bulk regions.