Concepedia

Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study

D.O. Poletaev, Dmitry A. Aksyonov, Dat D. Vo

Computational Materials Science · 2016 · 31 citations · 60 references

DOI

Concepts

References

60

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

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

Self-Consistent Equations Including Exchange and Correlation Effects

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

, , +15

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

Loup Verlet · Physical Review · 1967 · 9.3K citations · Full text

, , +14