Influence of Alloying Elements on the Mechanical Properties of PtAl2 from First-Principles Calculations

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals

S.F. Pugh · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · 1954 · 8.4K citations

Natural Sciences, Materials Engineering, Materials Science +15

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

Michele Parrinello, A. Rahman · Physical Review Letters · 1980 · 3.7K citations

Natural Sciences, Chemistry, Computational Chemistry +8

A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metals

A. Atkinson, R. I. Taylor, A.E. Hughés · Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties · 1982 · 2.5K citations

Natural Sciences, Materials Engineering, Materials Science +17