Article, Structural Evolution and Amorphization Kinetics of Copper Nanorods Under Thermal Annealing: A Molecular Dynamics Insight
Structural Evolution and Amorphization Kinetics of Copper Nanorods Under Thermal Annealing: A Molecular Dynamics Insight
DOI:
https://doi.org/10.65273/9g3spt91Keywords:
Copper nanorods, Molecular dynamics simulation, Structural evolution, Amorphization kineticsAbstract
This study employs molecular dynamics (MD) simulations to investigate the effects of temperature (600, 650, and 700 K) and annealing time (0-32 ps) on the atomic structure of copper nanorods. The embedded atom method (EAM) potential is used to model interatomic interactions under NPT conditions. Structural evolution is characterized using radial distribution function (RDF), coordination number, common neighbor analysis (CNA), and total energy. Results reveal that increasing temperature induces structural disorder, with a gradual transformation from a highly ordered Face-Centered Cubic (FCC) lattice to a partially amorphous state. Conversely, prolonged annealing promotes atomic rearrangement and recrystallization, stabilizing the structure. At 650 K and ~28 ps, the system achieves optimal stability with the lowest energy and highest FCC fraction. These findings provide atomistic insights into thermal treatment optimization of copper-based materials and contribute to the understanding of thermally induced structural evolution in metallic systems.
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References
[1] G. Rodríguez-López, K. Martens, E.E. Ferrero, 2023. Temperature dependence of fast relaxation processes in amorphous materials. Physical Review Materials, 7, 105603.
https://doi.org/10.1103/PhysRevMaterials.7.105603
[2] K.K. Alaneme, E.A. Okotete, (2019). Recrystallization mechanisms and microstructure development in emerging metallic materials: A review. Journal of Science: Advanced Materials and Devices, 4(1), 19-33. https://doi.org/10.1016/j.jsamd.2018.12.007
[3] Y. Tamai, (2017). Molecular dynamics simulations of structural transitions of crystalline polystyrene in response to external stresses and temperatures. Polymer, 128, 177–187.
https://doi.org/10.1016/j.polymer.2017.09.028
[4] Y.S. Li, Y. Zhang, N.R. Tao, K. Lu, (2008). Effect of thermal annealing on mechanical properties of a nanostructured copper prepared by means of dynamic plastic deformation. Scripta Materialia, 59(4), 475–478. https://doi.org/10.1016/j.scriptamat.2008.04.043
[5] M. Thomas, H. Salvador, T. Clark, E. Lang, K. Hattar, S. Mathaudhu, (2023). Thermal and Radiation Stability in Nanocrystalline Cu. Nanomaterials, 13(7), 1211. https://doi.org/10.3390/nano13071211
[6] M. Iqbal, E.d.F. Martins, N. Todorova, Z. Fu, I. Cole, P. Ordejón, (2026). Atomistic modeling of molecular interactions with copper oxides for corrosion inhibition. npj Materials Degradation.
https://doi.org/10.1038/s41529-026-00779-8
[7] A. Soon, M. Todorova, B. Delley, C. Stampfl, (2007). Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation. Physical Review B, 75, 125420.
https://doi.org/10.1103/PhysRevB.75.125420
[8] F. Granberg, S. Parviainen, F. Djurabekova, K. Nordlund, (2014). Investigation of the thermal stability of Cu nanowires using atomistic simulations. Journal of Applied Physics, 115, 213518.
https://doi.org/10.1063/1.4876743
[9] Y. Xia, J. Zuo, C. Yang, K. Wu, G. Liu, J. Sun, (2023). Influence of thermal annealing on the microstructure evolution, fracture and fatigue behavior of nanocrystalline Cu films. Materials Today Communications, 36, 106793. https://doi.org/10.1016/j.mtcomm.2023.106793
[10] L. Zhang, C.B. Zhang, Y. Qi, (2009). Molecular-dynamics investigation of structural transformations of a Cu201 cluster in its melting process. Physica B: Condensed Matter, 404(2), 205–209.
https://doi.org/10.1016/j.physb.2008.10.028
[11] D. Sharma, B.K. Pandey, R.L. Jaiswal, J. Gupta, S. Shukla, (2024). Studies on thermal conductivity of metallic nanoparticles with varying shape and size. Chemical Physics Letters, 846, 141363.
https://doi.org/10.1016/j.cplett.2024.141363
[12] X. Zeng, F. Li, X. Zhou, W. Yan, J. Li, D. Yang, Q. Shen, X. Wang, M. Liu, (2023). The phase stability at intermediate-temperature and mechanical behavior of the dual-phase AlCoCr0.5FexNi2.5 high entropy alloys. Materials Chemistry and Physics, 297, 127314.
https://doi.org/10.1016/j.matchemphys.2023.127314
[13] Z. Mingxin, (2024). Heat Treatment of Metal. In: X. Kuangdi (Ed.), The ECPH Encyclopedia of Mining and Metallurgy. Springer, Singapore. https://doi.org/10.1007/978-981-99-2086-0_882
[14] P. Jenei, C. Kádár, G. Han, P. Tran Hung, H. Choe, J. Gubicza, (2020). Annealing-induced changes in the microstructure and mechanical response of a Cu nanofoam processed by dealloying. Metals, 10(9), 1128. https://doi.org/10.3390/met10091128
[15] R.B. Godiksen, Z.T. Trautt, M. Upmanyu, J. Schiøtz, D. Juul Jensen, S. Schmidt, (2007). Simulations of boundary migration during recrystallization using molecular dynamics. Acta Materialia, 55(18), 6383–6391. https://doi.org/10.1016/j.actamat.2007.07.055
[16] Z. Zhang, F. Ji, B. Jiang, H. Yu, L. Chen, K. Jiang, S. Lin, M. Jin, Z. Hu, (2025). Temperature-induced phase transition dynamics in large-sized GeTe single crystals: Multimodal insights from XRD and Raman spectroscopy. Journal of Alloys and Compounds, 1043, 184282.
https://doi.org/10.1016/j.jallcom.2025.184282
[17] X. Tong, G. Wang, Z.H. Stachurski, J. Bednarčík, N. Mattern, Q.J. Zhai, J. Eckert, (2016). Structural evolution and strength change of a metallic glass at different temperatures. Scientific Reports, 6, 30876. https://doi.org/10.1038/srep30876
[18] X. Sun, S. Fan, M. Peng, L. Ma, L. Shen, H. Qi, Y. Zhao, M. Li, (2024). Classical molecular dynamics simulation of atomic structure transitions in FeSiCuMgAl high-entropy alloys under biaxial stretching. Materials Today Communications, 40, 109716. https://doi.org/10.1016/j.mtcomm.2024.109716
[19] D. Fieser, K. Yin, H. Shortt, U. Dewanjee, B. Steingrimsson, I. N. Ivanov, J. Burns, P. K. Liaw, J.-M. Zuo, A. Hu, (2025). Surface Nanostructure Control and Thermodynamic Stability Analysis of Femtosecond Laser Ablated CuCoMn₁.₇₅NiFe₀.₂₅ Nanoparticles. Langmuir, 41(50), 34173–34188. https://doi.org/10.1021/acs.langmuir.5c05617
[20] T. Yoshiie, Y. Satoh, Q. Xu, (2004). Analysis of defect structural evolution in fcc metals irradiated with neutrons under well defined boundary conditions. Journal of Nuclear Materials, 329-333(Pt A), 81–87. https://doi.org/10.1016/j.jnucmat.2004.04.006
[21] W. Liu, X. Zhang, H. Guo, X. Zhang, B. Yang, J. Ma, J. Chen, Y. Luo, F. Liu, (2026). Effect of flash-annealing on the microstructures and mechanical properties of Cu alloys. Journal of Alloys and Compounds, 1059, 186809. https://doi.org/10.1016/j.jallcom.2026.186809
[22] M. S. Daw, M. I. Baskes, (1984). Embedded-atom method: Derivation and application, Physical Review B, 29(12), 6443–6453. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.29.6443
[23] Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter, J.D. Kress, (2001). Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations. Physical Review B, 63, 224106. https://doi.org/10.1103/PhysRevB.63.224106
[24] S.M. Foiles, M.I Baskes, M.S. Daw, (1986). Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Physical Review B, 33, 7983–7991.
https://doi.org/10.1103/PhysRevB.33.7983
[25] H. Zhang, K. Chen, C. Kang, H. Liu, (2024). Atomic-scale understanding of microstructural evolution in electrochemical additive manufacturing of metallic nickel. Materials & Design, 245, 113288. https://doi.org/10.1016/j.matdes.2024.113288
[26] R. Gupta, A.Gupta, A.K. Nigam, G. Chandra, 2001. Effect of induced disorder on low temperature resistivity of some non-magnetic and magnetic metallic glasses. Journal of Alloys and Compounds, 326(1–2), 275–279. https://doi.org/10.1016/S0925-8388(01)01283-X
[27] J. Li, F. Chu, Y. Feng, 2023. Effect of atomic diffusion on interfacial heat transfer and tensile property of copper/aluminum composites. Materials Today Communications, 36, 106757.
https://doi.org/10.1016/j.mtcomm.2023.106757
[28] M. Boswell, M. Xu, S. M. Hus, A. M. dos Santos, W. Xie, (2026). Temperature-Dependent Structural Transition in Cu-Intercalated Trigonal CuYbSe₂. Chemistry of Materials, 38(1), 328–335. https://doi.org/10.1021/acs.chemmater.5c02470
[29] F. Montheillet, (2023). Dynamic Recrystallization Behaviours in Metals and Alloys. Materials, 16(3), 976. https://doi.org/10.3390/ma16030976
[30] N. V. Priezjev, (2018). Molecular dynamics simulations of the mechanical annealing process in metallic glasses: Effects of strain amplitude and temperature. Journal of Non-Crystalline Solids, 479, 42–48. https://doi.org/10.1016/j.jnoncrysol.2017.10.009
[31] K. R. Kadhim, R. Y. Mohammed, (2022). Effect of Annealing Time on Structure, Morphology, and Optical Properties of Nanostructured CdO Thin Films Prepared by CBD Technique. Crystals, 12(9), 1315. https://doi.org/10.3390/cryst12091315
[32] T. Konkova, S. Mironov, A. Korznikov, M. M. Myshlyaev, S. L. Semiatin, (2013). Annealing behavior of cryogenically-rolled copper. Materials Science and Engineering: A, 585, 178–189. https://doi.org/10.1016/j.msea.2013.07.042
[33] A. D. Phan, D. T. Nga, N. T. Que, H. Peng, T. Norhourmour, L. M. Tu, (2025). A multiscale approach to structural relaxation and diffusion in metallic glasses. Computational Materials Science, 251, 113759. https://doi.org/10.1016/j.commatsci.2025.113759
[34] U. Saraç, C.A. Tran, N.T. Giang, & Ș. Tălu, (2025). Influence of copper electrode material on surface quality in EDM drilling of heat-treated C45 steel. Journal of Nanomaterials and Applications, 1(1), 33–42. https://doi.org/10.65273/hnit.jna.2025.1.33-42
[35] D.N. Trong, Q.T. Tran, & Ș. Tălu, (2025). Influence of Structural Configurations, Boundary Conditions, and Atomic Number on the Curie Transition Temperature of Bulk Cobalt: A Monte Carlo Simulation Study. Nano, 20(08), 2550012. https://doi.org/10.1142/S1793292025500122
[36] T. Tran Quoc, D. Nguyen Trong, V. Cao Long, U. Saraç, Ş. Ţălu, (2022). A Study on the Structural Features of Amorphous Nanoparticles of Ni by Molecular Dynamics Simulation. Journal of Composites Science, 6(9), 278. https://doi.org/10.3390/jcs6090278
[37] V. C. Long and D. Nguyen Trong, (2023), Molecular Dynamics Approach to Processes in Bulk Au Materials, Acta Phys. Pol. A, 143(6), S191, Jun. https://doi.org/10.12693/APhysPolA.143.S191.
[38] Y. Mishin, et al. (2001). Structural stability and lattice defects in copper: Ab initio, tight-binding and embedded-atom calculations. Physical Review B, 63(22), 224106,
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.224106
[39] J. Zhang, X. Wang, Y. Zhu, T. Shi, Z. Tang, M. Li, G. Liao, (2018). Molecular dynamics simulation of the melting behavior of copper nanorod. Computational Materials Science, 143, 248–254.
https://doi.org/10.1016/j.commatsci.2017.11.011
[40] T. Xie, H. Zhang, J. Zhou, W. Sun, L. Ma, L. Cao, J. Yang, (2021). A stable Cu-polyatomic-cluster catalyst: Critical for methanol reforming deNOx at mild temperature. Applied Surface Science, 563, 150321. https://doi.org/10.1016/j.apsusc.2021.150321
[41] H. Shen, J. Yang, W. Li, (2025). Defect Annihilation Mechanisms in Hexagonal Cylinders Formed by Diblock Copolymers under Triangular Confinement. Macromolecules, 58(1), 439–450.
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