The structure and thermodynamic properties of liquid Al–Si alloys by ab initio molecular dynamics simulation

From ultrasoft pseudopotentials to the projector augmented-wave method

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

Natural Sciences, Chemistry, Physics +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

Natural Sciences, Chemistry, Materials Science +14

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

The Al-Si (Aluminum-Silicon) system

J. L. Murray, A. J. McAlister · Bulletin of Alloy Phase Diagrams · 1984 · 724 citations

Engineering, Materials Engineering, Materials Science +5

The algorithm for three-dimensional voronoi polyhedra

N. N. Medvedev · Journal of Computational Physics · 1986 · 183 citations

Computing, Mechanical Engineering, Computational Geometry +5