The Combined Effects of Grain Size and Temperature on Grain Boundary Absorption Efficiency in Nanocrystalline Nickel: A Theoretical Study of Defect Dynamics under Irradiation

Abeer Ibrahim Ashawi

Authors

Abeer Ibrahim Ashawi Department of science, College of Basic Education Al-Shirqat, Tikri University, Iraq

Keywords:

Noncrystalline Ni, Grain boundaries, defects, dynamics of defects, irradiation, efficiency

Abstract

The present study theoretically analyzes the variation of GB absorption efficiency with grain size and temperature in order to elucidate the microscopic dynamics of irradiation-induced defects and their interactions with structural sinks in nanocrystalline nickel. A dual-defect reaction-diffusion model considering both vacancies and interstitials was developed. The governing equations were numerically solved by the Crank-Nicolson scheme and implicit Newton iterations to ensure that the numbers remained stable even under very high temperature and reaction rate. The Robin boundary condition is employed to explore the effect of the boundary kinetic coefficient, h, on the partial defect transfer at grain boundaries. The simulations indicate that the concentrations of defects increase rapidly after irradiation and then gradually saturate. The stabilization under low temperatures takes a very long time due to slow diffusion. However, at high temperatures (T > 700 K), it attains within seconds. A significant reduction in the concentration of both vacancies and interstitials near grain boundaries (GBs) confirms that they act as an effective sink; the interstitials are more easily absorbed than vacancies due to the relation (Di \ Dv). As the size of grains goes down from 200 nm to 20 nm, sink efficiency is increased by about 2-5 times. This is because the diffusion paths are shorter while the boundary area density is higher. However, it somewhat decreases below 10 nm due to the saturation of the boundary. Efficiency also increases with temperature up to 700 K and then decreases slightly beyond that with the movement of the system towards an interface-limited regime. Model predictions are in good agreement with the available analytical solutions and suggest that the nonlinear recombination term reduces the efficiency of sinks by 10–25%. The dependence of defects evolution on (h), grain size, and temperature introduces a tool for the design of radiation-resistant nanocrystalline materials.

Downloads

Download data is not yet available.

References

C. Xu, X. Tian, W. Jiang, Q. Wang, and H. Fan, “The sink efficiency of symmetric tilt grain boundary under displacement cascade in zirconium,” J. Nucl. Mater., vol. 591, Art. no. 154911, 2024, doi: 10.1016/j.jnucmat.2024.154911.

M. H. Oglah, “Structural characterization and electrical properties of barium titanate nanorod crystals synthesized via hydrothermal methods,” Tikrit J. Pure Sci., vol. 30, no. 4, 2025, doi: 10.25130/tjps.v30i4.1780.

N. Nita, R. Schaeublin, and M. Victoria, “Impact of irradiation on the microstructure of nanocrystalline materials,” J. Nucl. Mater., vol. 329, pp. 953–957, 2004, doi: 10.1016/j.jnucmat.2004.04.058.

G. Sharma, A. Sarkar, J. Varshney, U. Ramamurty, A. Kumar, S. K. Gupta, and J. K. Chakravartty, “Effect of irradiation on the microstructure and mechanical behavior of nanocrystalline nickel,” Scr. Mater., vol. 65, no. 8, pp. 727–730, 2011, doi: 10.1016/j.scriptamat.2011.07.021.

M. H. Oglah, S. J. Mohammed, and M. S. El-Daher, “Simulation of energy resonant tunneling in short-period superlattice (Ga, Mn)As/GaAs quantum wells,” in AIP Conf. Proc., vol. 2372, no. 1, Art. no. 040002, Nov. 2021, doi: 10.1063/5.0065501.

A. Arjhangmehr, S. A. H. Feghhi, A. Esfandiyarpour, and F. Hatami, “An energetic and kinetic investigation of the role of different atomic grain boundaries in healing radiation damage in nickel,” J. Mater. Sci., vol. 51, no. 2, pp. 1017–1031, 2016, doi: 10.1007/s10853-015-9432-z.

K. Jin, W. Guo, C. Lu, M. W. Ullah, Y. Zhang, W. J. Weber, et al., “Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni–Fe solid solution alloys,” Acta Mater., vol. 121, pp. 365–373, 2016, doi: 10.1016/j.actamat.2016.09.025.

P. Changizian, Z. Yao, C. Lu, F. Long, and M. R. Daymond, “Radiation effect on nano-indentation properties and deformation mechanisms of a Ni-based superalloy X-750,” J. Nucl. Mater., vol. 515, pp. 1–13, 2019, doi: 10.1016/j.jnucmat.2018.11.040.

M. Moradi, G. H. Farrahi, and M. Chamani, “Effect of microstructure on crack behavior in nanocrystalline nickel using molecular dynamics simulation,” Theor. Appl. Fract. Mech., vol. 104, Art. no. 102390, 2019, doi: 10.1016/j.tafmec.2019.102390.

L. Xia, J. Huang, Y. Chen, Y. Liu, K. Jin, X. Wang, et al., “Microstructure evolution and hardening behavior in FCC Ni under ion irradiation: Influence of dose rate,” Scr. Mater., vol. 259, Art. no. 116546, 2025, doi: 10.1016/j.scriptamat.2025.116546.

X. Xiao, H. Chu, and H. Duan, “Effect of grain boundary on the mechanical behaviors of irradiated metals: A review,” Sci. China Phys. Mech. Astron., vol. 59, no. 6, Art. no. 664601, 2016, doi: 10.1007/s11433-015-0486-5.

M. H. Oglah, “The roadmap experiment of CdO films to heterojunction of photodetectors and solar cells,” Int. J. Mech. Therm. Eng., vol. 6, no. 1, pp. 21–29, 2025, doi: 10.22271/27078043.2025.v6.i1a.74.

S. Julie, K. Mariappan, C. David, N. P. Wasekar, and V. Shankar, “A study on the competition and synergy between irradiation and temperature on the texture and recrystallization of nanocrystalline nickel,” Appl. Surf. Sci., vol. 638, Art. no. 158085, 2023, doi: 10.1016/j.apsusc.2023.158085.

O. El-Atwani, E. Martinez, E. Esquivel, M. Efe, C. Taylor, Y. Q. Wang, et al., “Does sink efficiency unequivocally characterize how grain boundaries impact radiation damage?,” Phys. Rev. Mater., vol. 2, no. 11, Art. no. 113604, 2018, doi: 10.1103/PhysRevMaterials.2.113604.

B. Zhang, Z. Zhang, K. Xun, M. Asta, J. Ding, and E. Ma, “Minimizing the diffusivity difference between vacancies and interstitials in multi-principal element alloys,” Proc. Natl. Acad. Sci., vol. 121, no. 5, 2024, doi: 10.1073/pnas.2314248121.

C. Y. Hung, G. Vetterick, E. Hopkins, J. K. Baldwin, P. Baldo, M. A. Kirk, et al., “Insight into defect cluster annihilation at grain boundaries in an irradiated nanocrystalline iron,” J. Nucl. Mater., vol. 566, Art. no. 153761, 2022, doi: 10.1016/j.jnucmat.2022.153761.

N. Hashimoto, M. Ando, Y. Watanabe, and H. Tanigawa, “Sink strength of grain boundaries for point defects in irradiated ferritic/martensitic steel,” Mater. Charact., vol. 217, Art. no. 114448, 2024, doi: 10.1016/j.matchar.2024.114448.

C. Sun, M. Song, K. Y. Yu, Y. Chen, M. Kirk, M. Li, et al., “In situ evidence of defect cluster absorption by grain boundaries in Kr ion irradiated nanocrystalline Ni,” Metall. Mater. Trans. A, vol. 44, no. 4, pp. 1966–1974, 2013, doi: 10.1007/s11661-013-1635-9.

C. M. Barr, N. Li, B. L. Boyce, and K. Hattar, “Examining the influence of grain size on radiation tolerance in the nanocrystalline regime,” Appl. Phys. Lett., vol. 112, no. 18, 2018, doi: 10.1063/1.5016822.

P. Kalita, R. Parveen, S. Ghosh, V. Grover, Y. K. Mishra, and D. K. Avasthi, “Progress in radiation tolerant materials: Current insights from the perspective of grain size and environmental temperature,” J. Alloys Compd., vol. 1012, Art. no. 178330, 2025, doi: 10.1016/j.jallcom.2024.178330.

M. H. Oglah, “Analyzing the time evolution of a particle by decomposes the initial state confinement in 1D well into the lowest eigenstates energy,” J. Res. Appl. Sci. Biotechnol., vol. 3, no. 2, pp. 103–107, 2024, doi: 10.55544/jrasb.3.2.17.

P. Simonnin, D. K. Schreiber, and K. M. Rosso, “Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics,” Mater. Today Commun., vol. 26, Art. no. 101982, 2021, doi: 10.1016/j.mtcomm.2020.101982.

B. Muntifering, S. J. Blair, C. Gong, A. Dunn, R. Dingreville, J. Qu, and K. Hattar, “Cavity evolution at grain boundaries as a function of radiation damage and thermal conditions in nanocrystalline nickel,” Mater. Res. Lett., vol. 4, no. 2, pp. 96–103, 2016, doi: 10.1080/21663831.2015.1121165.

G. A. Vetterick, J. Gruber, P. K. Suri, J. K. Baldwin, M. A. Kirk, P. Baldo, et al., “Achieving radiation tolerance through non-equilibrium grain boundary structures,” Sci. Rep., vol. 7, no. 1, pp. 1–9, 2017, doi: 10.1038/s41598-017-12407-2.

B. Amin-Ahmadi et al., “Grain boundary strain as a determinant of localized sink efficiency,” Acta Mater., 2022, doi: 10.1016/j.actamat.2022.117624.

J. Han, V. Vitek, and D. J. Srolovitz, “The grain-boundary structural unit model redux,” Acta Mater., vol. 133, pp. 186–199, 2017, doi: 10.1016/j.actamat.2017.05.002.

J. E. Nathaniel II, P. K. Suri, E. M. Hopkins, J. Wen, P. Baldo, M. Kirk, and M. L. Taheri, “Grain boundary strain as a determinant of localized sink efficiency,” Acta Mater., vol. 226, Art. no. 117624, 2022, doi: 10.1016/j.actamat.2022.117624.

A. P. Sutton, “Grain-boundary structure,” Int. Met. Rev., vol. 29, no. 1, pp. 377–404, 1984, doi: 10.1179/imtr.1984.29.1.3.

C. Jiang, N. Swaminathan, J. Deng, D. Morgan, and I. Szlufarska, “Effect of grain boundary stresses on sink strength,” Mater. Res. Lett., vol. 2, no. 2, pp. 100–106, 2014, doi: 10.1080/21663831.2013.871588.

G. Sharma, P. Mukherjee, A. Chatterjee, N. Gayathri, A. Sarkar, and J. K. Chakravartty, “Study of the effect of α irradiation on the microstructure and mechanical properties of nanocrystalline Ni,” Acta Mater., vol. 61, no. 9, pp. 3257–3266, 2013, doi: 10.1016/j.actamat.2013.02.014.

S. Julie, M. K. Dash, N. P. Wasekar, C. David, and M. Kamruddin, “Effect of annealing and irradiation on the evolution of texture and grain boundary interface in electrodeposited nanocrystalline nickel of varying grain sizes,” Surf. Coat. Technol., vol. 426, Art. no. 127770, 2021, doi: 10.1016/j.surfcoat.2021.127770.

M. Samaras, P. M. Derlet, H. Van Swygenhoven, and M. Victoria, “Radiation damage near grain boundaries,” Philos. Mag., vol. 83, nos. 31–34, pp. 3599–3607, 2003, doi: 10.1080/14786430310001600222.