Diffusion Study for α‐RbAg4I5 System by Molecular Dynamics

Burbano, Juan Carlos; Lara, D. Peña; Correa, H.

doi:10.1002/pssb.201900730

Cited by 2 publications

(1 citation statement)

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“…This can be attributed to the difference in the interaction potential of each element [23]. And it reflected the difficulty of migrating into new elements within the region [26]. The faster In the binary diffusion region at 1250 K, it was relatively easy for the diffusion of Ni and Fe particles into the Cu region, followed by Cu particles into the Ni region, and the most difficult was the diffusion of Cu particles into the Fe region.…”

Section: The Diffusion Results Of the Fe/cu/ni Modelmentioning

confidence: 99%

Thermal diffusion behavior of Fe/Cu/Ni multilayer coatings: a molecular dynamics study

Dai¹,

Huang²,

Wang³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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In this paper, the thermal diffusion behavior of Fe/Cu/Ni multilayer coatings was investigated by molecular dynamics. The results show that the Fe, Cu, and Ni elements can diffuse each other at 1250 K. Meanwhile, the intrinsic diffusion coefficients and interdiffusion coefficients of the Fe, Cu, and Ni were calculated. Besides, the diffusion mechanism for high melting-point elements of Fe and Ni at 1250K was analyzed in the paper. According to the simulation result, the Fe and Ni lattices were disturbed by the active Cu particles. Fe and Ni particles at higher energies may move out of their original positions and migrate into the Cu lattice randomly. Thus, the Fe and Ni elements were involved in the thermal diffusion. This can be confirmed by the decrease of the peak and the disappearance of the secondary peak in the RDF curves. However, the position of the curve peaks did not change. Thus, the lattice structure was still maintained during the whole diffusion process. The thermal diffusion of the three elements was carried out by particle substitution at the lattice positions. It was a solid phase diffusion process. Furthermore, there was a clear particle diffusion asymmetry at the original interface of the element. It was consistent with the diffusion asymmetry of diffusion-couple experiments. The primary reason for this diffusion asymmetry was the difference in the interaction potential of the three elements. This asymmetry was ultimately reflected in the intrinsic diffusion coefficient and the interdiffusion coefficient of each element. For the Fe-Cu-Ni ternary system, the largest diffusion coefficient was copper and the smallest was iron at 1250 K.

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Section: The Diffusion Results Of the Fe/cu/ni Modelmentioning

confidence: 99%