Effect of the Cooling Rate on the Ni80Cu20 Alloy by Using Molecular Dynamics Simulations

CS Schimidt and JCG Tedesco and LVPD Lima and IN Bastos and P Gargarella and LCR Aliaga, MATERIA-RIO DE JANEIRO, 24, e-12276 (2019).

DOI: 10.1590/S1517-707620190001.0614

Molecular Dynamics (MD) is a powerful tool for the study of nanometric amorphous alloys. In the present work, MD was used to investigate the Ni80Cu20 alloy. The simulations were performed by using the free code LAMMPS, for a system containing 2,000 atoms. The atomic interaction was governed by Finnis-Sinclair (EAM-FS) potential. The heating was controlled by a rate 2 K/ps, however, the cooling stage used the following rates 40, 10, 4, 3, 2 and 1 K/ps, in order to observe the structural evolution of the alloy. Rates higher than 3 K/ps produce an amorphous structure. On the other hand, lower rates allow the formation of Cubic Face Centered (CFC) crystals. The alloy structure was analyzed by Radial Distribution Function (RDF), Voronoi polyhedrons, and Common Neighbor Analysis (CNA). Moreover, studies on the heat treatment with cooling rate at 40 K/ps as well as isothermal condition were performed to know the crystallization process of glassy alloy. The stress-strain curve indicates the presence of 20 % of nanocrystal increases the mechanical resistance without jeopardizing the elastic modulus. This fraction, resulting of heat treatment, increases the ultimate tensile strength at least 30 %.

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