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

Phasego : A toolkit for automatic calculation and plot of phase diagram

(2015) Zhong-Li Liu   COMPUTER PHYSICS COMMUNICATIONS

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

(2015) Mohan Chen et al.   COMPUTER PHYSICS COMMUNICATIONS

Advanced lightweight materials and manufacturing processes for automotive applications

(2015) Alan I. Taub et al.   MRS BULLETIN

Predictions of mechanical and thermodynamic properties of Mg17Al12and Mg2Sn from first-principles calculations

(2015) Wen-Cheng Hu et al.   PHILOSOPHICAL MAGAZINE

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

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Simulations of dislocation mobility in magnesium from first principles

(2014) Ilgyou Shin et al.   INTERNATIONAL JOURNAL OF PLASTICITY

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

First-principles simulations of plasticity in body-centered-cubic magnesium–lithium alloys

(2013) Ilgyou Shin et al.   ACTA MATERIALIA

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum

(2013) Ilgyou Shin et al.   PHYSICAL REVIEW B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory

(2012) Linda Hung et al.   Communications in Computational Physics

Can orbital-free density functional theory simulate molecules?

(2012) Junchao Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structural, elastic properties and thermodynamics of Mg17Al12, Mg2Si and Al2Y phases from first-principles calculations

(2012) Z.W. Huang et al.   PHYSICA B-CONDENSED MATTER

Lattice instabilities in metallic elements

(2012) Göran Grimvall et al.   REVIEWS OF MODERN PHYSICS

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

(2011) Linda Hung et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Orbital-free density functional theory simulations of dislocations in magnesium

(2011) Ilgyou Shin et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17

(2010) H. Zhang et al.   ACTA MATERIALIA

Calculation of fast pipe diffusion along a dislocation stacking fault ribbon

(2010) Xu Zhang et al.   PHYSICAL REVIEW B

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

Structural and mechanical properties of Mg17Al12and Mg24Y5from first-principles calculations

(2008) Na Wang et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Transferable local pseudopotentials for magnesium, aluminum and silicon

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