The free energy of mechanically unstable phases

Computational Thermodynamics: Recent developments and future potential and prospects

(2014) Tilmann Hickel et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Methods for First-Principles Alloy Thermodynamics

(2013) Axel van de Walle   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Lattice instabilities in metallic elements

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

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W

(2009) V. Ozolins   PHYSICAL REVIEW LETTERS

FactSage thermochemical software and databases — recent developments

(2008) C.W. Bale et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

A complete representation of structure–property relationships in crystals

(2008) A. van de Walle   NATURE MATERIALS