Molecular Dynamics Simulation of Bulk Cu Material under Various Factors

DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 4437 (2022).

DOI: 10.3390/app12094437

In this paper, the molecular dynamics (MD) method was used to study the influence of factors of bulk Cu material, such as the effect of the number of atoms (N) at temperature (T), T = 300 K, temperature T, and annealing time (t) with Cu-5324 on the structure properties, phase transition, and glass temperature T-g of the bulk Cu material. The obtained results showed that the glass transition temperature (T-g) of the bulk Cu material was T-g = 652 K; the length of the link for Cu-Cu had a negligible change; r = 2.475 angstrom; and four types of structures, FCC, HCP, BCC, Amor, always existed. With increasing the temperature the FCC, HCP, and BCC decrease, and Amorphous (Amor) increases. With an increasing number of atoms and annealing time, the FCC, HCP, and BCC increased, and Amor decreased. The simulated results showed that there was a great influence of factors on the structure found the gradient change, phase transition, and successful determination of the glass temperature point above T-g of the bulk Cu material. On the basis of these results, essential support will be provided for future studies on mechanical, optical, and electronic properties.

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