Microstructure control and strengthening mechanism of fine-grained cast Mg alloys based on grain boundary segregation of Al solute

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

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

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

Natural Sciences, Chemistry, Physics +17

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

Natural Sciences, Chemistry, Physics +16

Ab initio molecular dynamics for liquid metals

Georg Kresse · Journal of Non-Crystalline Solids · 1995 · 2.1K citations

Natural Sciences, Materials Science, Physics +14

Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals

M. Marlo, Victor Milman · Physical review. B, Condensed matter · 2000 · 435 citations

Natural Sciences, Chemistry, Materials Science +17