Concepedia

Explaining stability of transition metal carbides – and why TcC does not exist

Qinggao Wang, Konstantin E. German, Artem R. Oganov, Huafeng Dong, Oleg D. Feya, Ya. V. Zubavichus, Vadim Murzin

RSC Advances · 2016 · 53 citations · 32 references

DOI

Concepts

Abstract

A simple understanding on the trend of stability for transition metal carbides.

References

32

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

Projector augmented-wave method

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

, , +17

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

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

, , +17

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter · 2009 · 7.5K citations

, , +12