Materials databases for the computational materials scientist
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Until recently, many computational materials scientists have shown little interest in materials databases. This is now changing because the amount of computational data is rapidly increasing and the potential for data mining provides unique opportunities for discovery and optimization. Here, a few examples of such opportunities are discussed relating to structural analysis and classification, discovery of correlations between materials properties, and discovery of unsuspected compounds.
Keywordsdatabase systems materials data mining ab initio prediction structural analysis
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- I.T. Jolliffe, Principal Component Analysis (Series: Springer Series in Statistics), 2nd ed., Springer, NY, 2002, p.1.Google Scholar
- D. Simonovic and M.H.F. Sluiter, Impurity diffusion activation energies in Al from first principles, Phys. Rev. B, 79(2009), article No.054304.Google Scholar
- M.H.F. Sluiter, Compilation of “1st principles” Formation Enthalpy Data, 1996, http://www-lab.imr.edu/~marcel/enthalpy/enthlp.html.
- Y. Chen, Computational Electronic Structure Database (CompES), 1996–2002, http://caldb.nims.go.jp/index_en.html.
- M. Mihalkovic and M. Widom, Alloy Database, 2004–2009, http://alloy.phys.cmu.edu/index.html.
- A.R. Oganov and C.W. Glass, Crystal structure prediction using ab initio evolutionary techniques: principles and applications, J. Chem. Phys., 124(2006), article No.244704.Google Scholar
- G. Trimarchi, A.J. Freeman, and Alex Zunger, Predicting stable stoichiometries of compounds via evolutionary global space-group optimization, Phys. Rev. B, 80(2009), article No.092101.Google Scholar
- P. Villars, K. Cenzual, J.L.C. Daams, et al., Pauling File: Inorganic Materials Database and Design System, Binaries Edition, ASM International, Metal Park, OH, 2003.Google Scholar
- E.S. Tasci, M.H.F. Sluiter, A. Pasturel, and N. Jakse, Existence of a stable compound in the Au-Ge alloy system, Phys. Rev. B, 81(2010), article No.172202.Google Scholar
- T.B. Massalski, Binary Alloy Phase Diagrams, 2nd ed., ASM International, Materials Park, OH, 1990.Google Scholar