Energetics of intrinsic point defects in aluminium via orbital-free density functional theory

Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium

(2016) Balachandran Radhakrishnan et al.   PHILOSOPHICAL MAGAZINE

Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory

(2016) Houlong Zhuang et al.   Physical Review Applied

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

(2015) Mohan Chen et al.   COMPUTER PHYSICS COMMUNICATIONS

Supercell-size convergence of formation energies and gap levels of vacancy complexes in crystalline silicon in density functional theory calculations

(2015) J. Dabrowski et al.   PHYSICAL REVIEW B

Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

(2015) Sambit Das et al.   PHYSICAL REVIEW B

Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses

(2014) Mrinal Iyer et al.   PHYSICAL REVIEW B

Density Functional Theory Models for Radiation Damage

(2013) S.L. Dudarev   Annual Review of Materials Research

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

Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory

(2010) Balachandran Radhakrishnan et al.   PHYSICAL REVIEW B

Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission

(2010) X. M. Bai et al.   SCIENCE

Orbital-free density functional theory simulations of dislocations in aluminum

(2009) Ilgyou Shin et al.   PHILOSOPHICAL MAGAZINE

Supercell size scaling of density functional theory formation energies of charged defects

(2009) N. D. M. Hine et al.   PHYSICAL REVIEW B

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

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE