Concepedia

Hydrogen-enhanced intergranular failure of sulfur-doped nickel grain boundary: In situ electrochemical micro-cantilever bending vs. DFT

Tarlan Hajilou, Iman Taji, F. Christien, Shuang He, Daniel Scheiber, Werner Ecker, Reinhard Pıppan, Vsevolod I. Razumovskiy, Afrooz Barnoush

Materials Science and Engineering A · 2020 · 44 citations · 88 references

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88

Generalized Gradient Approximation Made Simple

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

, , +16

Projector augmented-wave method

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

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

Special points for Brillouin-zone integrations

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

, , +6