Density Functional Theory Calculations of Segregation Tendency of Cu and Zn in Al3Zr Dispersoid Particles
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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<br> 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.
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Race, C.P.创建时间：
2019-02-27
