Concepedia

First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

Masatake Yamaguchi, Ken-ichi Ebihara, Mitsuhiro Itakura, Tomohito Tsuru, Kenji Matsuda, Hiroyuki Toda

Computational Materials Science · 2018 · 76 citations · 22 references

DOI

Concepts

References

22

Generalized Gradient Approximation Made Simple

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

, , +16

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

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

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

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

, , +17

<i>Grain Boundaries in Metals</i>

David McLean, A. A. Maradudin · Physics Today · 1958 · 1.9K citations

, , +12