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Density functional theory calculations of generalized stacking fault energy surfaces for eight face-centered cubic transition metals

Shuozhi Xu's picture

https://aip.scitation.org/doi/10.1063/1.5115282

Abstract

In this work, we use density functional theory to calculate the entire generalized stacking fault energy (GSFE) surface for eight transition metals with a face-centered cubic structure: Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh. Analysis of the ⟨112⟩ GSFE curves finds that the displacements corresponding to the unstable stacking fault energy are larger than the ideal value for all eight metals except Ag and Cu. Over the entire surface, Pt is found to not possess well-defined local maxima or minima, suggesting spreading in favor of dissociation of the dislocation core, unlike the other seven metals. Our calculations also reveal that at a large ⟨112⟩ displacement, where atoms on two {111} adjacent planes are aligned, an anomalous local minimum occurs for Ir and Rh. The oddity is explained by relatively large, localized atomic displacements that take place in the two metals to accommodate the alignment that do not occur in the other six metals. In addition to the fully calculated surfaces, we characterize a continuous 11-term Fourier-series function, which provides a particularly excellent representation of the GSFE surfaces for Ag, Au, Cu, Ni, and Pd.

Data: https://archive.materialscloud.org/2019.0041/

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