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Date Published: 14/03/2024
Online Published: 14/03/2024
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DOI: https://doi.org/10.52714/dthu.13.2.2024.1235
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Vol. 13 No. 2 (2024): Natural Sciences Issue (Vietnamese)
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Natural Sciences Issue
How to Cite
Tran, Q. T., Ong, V. H., Nguyen, T. T. C., & Nguyen, T. D. (2024). Effects of factors on the structure and crystallization process of Cu1-xAux alloy (x=0.25; 0.5; 0.75) by molecular dynamics simulation method. Dong Thap University Journal of Science, 13(2), 65-73. https://doi.org/10.52714/dthu.13.2.2024.1235

Effects of factors on the structure and crystallization process of Cu1-xAux alloy (x=0.25; 0.5; 0.75) by molecular dynamics simulation method

Quoc Tuan Tran1, Van Hoang Ong1, Thi Thu Cuc Nguyen1, Trong Dung Nguyen2,
1 Faculty of Basic Science, University of Transport Technology, Vietnam
2 Faculty of Physics, Hanoi National University of Education, Vietnam

Main Article Content

Abstract

In this study, molecular dynamics (MD) simulation method was used to study the effects of doping concentration, time step and annealing time on structural characteristics on crystallization process of Cu1-xAux alloy. The obtained results show that the used Sutton-Chen embedded interaction force field is appropriate. When increasing the Au doping concentration in the Cu1-xAux alloy, the crystallization process increases, and maximally at 50%Au and disappears at 75%Au. Meanwhile, an increase in the time step, annealing time and Au doping concentration in the Cu1-xAux alloy, the length of the links (r) of Cu-Cu, Cu-Au, Au-Au and the height of the distribution function g(r) will increase and have a variable value. In addition, the number of face-centered cubic (FCC), close-packed cubic (HCP), and amorphous (Amor) structural units change. The results obtained can be used as a basis for experimental studies into photocatalysis applications.

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Keywords

Au doping concentration, crystallization process, Cu1-xAux alloy, structure, molecular dynamics

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