Ductile processes at aluminium crack tips: comparison of orbital-free density functional theory with classical potential predictions

A comparative study of fracture in Al: Quantum mechanical vs. empirical atomistic description

(2011) Qing Peng et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

(2010) Linda Hung et al.   COMPUTER PHYSICS COMMUNICATIONS

Coupling quantum and continuum scales to predict crack tip dislocation nucleation

(2010) A.K. Nair et al.   SCRIPTA MATERIALIA

Origins and implications of temperature-dependent activation energy barriers for dislocation nucleation in face-centered cubic metals

(2009) D.H. Warner et al.   ACTA MATERIALIA

Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

Orbital-free density functional theory simulations of dislocations in aluminum

(2009) Ilgyou Shin et al.   PHILOSOPHICAL MAGAZINE

Reversible Twinning in Pure Aluminum

(2009) B. Q. Li et al.   PHYSICAL REVIEW LETTERS

Introducing PROFESS: A new program for orbital-free density functional theory calculations

(2008) Gregory S. Ho et al.   COMPUTER PHYSICS COMMUNICATIONS

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of Dislocation Cores in Aluminum from Density Functional Theory

(2008) C. Woodward et al.   PHYSICAL REVIEW LETTERS