Charting the complete elastic properties of inorganic crystalline compounds

ElaStic: A tool for calculating second-order elastic constants from first principles

(2013) Rostam Golesorkhtabar et al.   COMPUTER PHYSICS COMMUNICATIONS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab-initio modeling of metastable precipitation processes in aluminum 7xxx alloys

(2012) Maarten de Jong et al.   International Journal of Materials Research

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

(2012) Maarten de Jong et al.   PHYSICAL REVIEW B

The phase stability and elastic properties of MgZn2 and Mg4Zn7 in Mg–Zn alloys

(2012) Yao-Ping Xie et al.   SCRIPTA MATERIALIA

First-principles study of the nucleation and stability of ordered precipitates in ternary Al–Sc–Li alloys

(2011) Z. Mao et al.   ACTA MATERIALIA

First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

(2011) Jiong Wang et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

A Simple Explicit Formula for the Voigt-Reuss-Hill Average of Elastic Polycrystals with Arbitrary Crystal and Texture Symmetries

(2011) Chi-Sing Man et al.   JOURNAL OF ELASTICITY

Stability, thermal and mechanical properties of PtxAly compounds

(2011) J. Feng et al.   MATERIALS & DESIGN

Poisson's ratio and modern materials

(2011) G. N. Greaves et al.   NATURE MATERIALS

Quasiharmonic thermal elasticity of crystals: An analytical approach

(2011) Zhongqing Wu et al.   PHYSICAL REVIEW B

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Temperature-dependent elastic stiffness constants of α- and θ-Al2O3from first-principles calculations

(2010) Shun-Li Shang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Empirical force fields for complex hydrated calcio-silicate layered materials

(2010) Rouzbeh Shahsavari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Universal Elastic Anisotropy Index

(2008) Shivakumar I. Ranganathan et al.   PHYSICAL REVIEW LETTERS

Metadata management for distributed first principles calculations in VLab—A collaborative cyberinfrastructure for materials computation

(2007) Pedro R.C. da Silveira et al.   COMPUTER PHYSICS COMMUNICATIONS