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Datasets for the microstructure of nanoscale metal network structures and for its evolution during coarsening
Citation Link: https://doi.org/10.15480/882.3045
Publikationstyp
Data Paper
Date Issued
2020-04
Sprache
English
Author(s)
TORE-DOI
TORE-URI
Journal
Volume
29
Article Number
105030
Citation
Data in Brief (29): 105030 (2020-04-01)
Publisher DOI
Scopus ID
Publisher
Elsevier
Is Supplemented By
The datasets in this work are files containing atom position coordinates of volume elements approximating nanoporous gold made by dealloying and annealing. The material is represented in an as-prepared state and in various stages of coarsening, as described in Phys. Rev. Mater, 3 (2019) 076001. Realistic initial structures of different solid fractions have been constructed by the leveled-wave algorithm, approximating mixtures at the end of early-stage spinodal decomposition. The microstructural evolution during coarsening by surface diffusion was approximated by on-lattice kinetic Monte-Carlo simulation. The data sets refer to solid fractions from 0.22 to 0.50, providing for different initial connectivity of the bicontinuous structures. Coarsening at two temperatures, 900 K and 1800 K, explores two different degrees of surface energy anisotropy – more faceted at 900 K and more rough at 1800 K. Each structure takes the form of a face-centred cubic lattice with approximately 32 million sites. A site can be occupied by either void or atom. 3D periodic boundary conditions are satisfied. Tables list each structure's properties, and specifically the specific surface area, two different measures for the ligament size, the net topological genus as well as the scaled genus. The atom coordinate files may serve as the basis for geometry analysis and for atomistic as well as finite element simulation studies of nanoporous as well as spinodally decomposed materials. The data sets are accessible via the TORE repository at http://hdl.handle.net/11420/3253.
Subjects
Bicontinuous microstructure
Coarsening
Kinetic Monte Carlo simulation
Nanoporous metal
Network structure
Spinodal decomposition
Surface energy anisotropy
Topological genus
DDC Class
530: Physik
600: Technik
Publication version
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