Published February 27, 2019
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Dataset
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Density Functional Theory Calculations of Segregation Tendency of Cu and Zn in Al3Zr Dispersoid Particles
Authors/Creators
Description
The .zip archive contains data related to DFT calculations published in the paper:
Dispersoid Composition in Zirconium Containing Al-Zn-Mg-Cu (AA7010) Aluminium Alloy
A.M. Cassell, J. D. Robson, C. P. Race, A. Eggeman, T. Hashimoto, M. Besel.
Submitted to Acta Materialia.
Archive contains a set of .txt files, each of which contains the total energies of a series of simulations along with several other output fields and descriptive fields.
The Archive also contains a .ipynb Jupyter (Python) Notebook, which contains descriptions of the .txt files, the code required to import them and the analysis required to produce the figure in the published paper.
Notes
CPR was funded by a University Research Fellowship of the Royal Society