Concepedia

Hydrogen pickup during oxidation in aqueous environments: The role of nano-pores and nano-pipes in zirconium oxide films

Jing Hu, Junliang Liu, Sergio Lozano‐Perez, C.R.M. Grovenor, Mikael Christensen, W. Wolf, E. Wimmer, E. V. Mader

Acta Materialia · 2019 · 66 citations · 49 references

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Concepts

References

49

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

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