Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning

Invited paper: Reconciling SGTE and ab initio enthalpies of the elements

(2018) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

The Thermodynamic Database Database

(2018) Axel van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

(2017) Richard A. Otis et al.   JOM

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Atomic and electronic basis for the serrations of refractory high-entropy alloys

(2017) William Yi Wang et al.   npj Computational Materials

Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

(2016) Bi-Cheng Zhou et al.   ACTA MATERIALIA

A user guide for SLUSCHI : Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

(2016) Qi-Jun Hong et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Cybermaterials: materials by design and accelerated insertion of materials

(2016) Wei Xiong et al.   npj Computational Materials

First-principles calculations of lattice dynamics and thermal properties of polar solids

(2016) Yi Wang et al.   npj Computational Materials

Bonding charge density from atomic perturbations

(2015) Yi Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM = Cr, Ni, Ta and Zr) alloys

(2015) William Yi Wang et al.   MATERIALS CHEMISTRY AND PHYSICS

Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion inPbTiO3

(2015) Huazhi Fang et al.   PHYSICAL REVIEW B

Genome-wide association study identifies multiple susceptibility loci for glioma

(2015) Ben Kinnersley et al.   Nature Communications

Perspective on Materials Genome®

(2014) Zikui Liu   CHINESE SCIENCE BULLETIN

Structure and energetics of Ni from ab initio molecular dynamics calculations

(2014) H. Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

Amorphous LiLaTiO3as Solid Electrolyte Material

(2014) Zhangfeng Zheng et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Thermotransport in binary system: case study on Ni50Al50melt

(2014) Alexander V. Evteev et al.   PHILOSOPHICAL MAGAZINE

Simulations provide a rare look at real melting

(2014) A. van de Walle   SCIENCE

Efficient stochastic generation of special quasirandom structures

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

Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

(2013) Jiajia Han et al.   FLUID PHASE EQUILIBRIA

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

emcee: The MCMC Hammer

(2013) Daniel Foreman-Mackey et al.   PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF THE PACIFIC

File and data repositories for Next Generation CALPHAD

(2013) C.E. Campbell et al.   SCRIPTA MATERIALIA

Materials genomics: From CALPHAD to flight

(2013) G.B. Olson et al.   SCRIPTA MATERIALIA

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

(2013) Anubhav Jain et al.   APL Materials

Effects of alloying elements on thermal expansions of γ-Ni and γ′-Ni3Al by first-principles calculations

(2012) DongEung Kim et al.   ACTA MATERIALIA

Maximizing the number of coexisting phases near invariant critical points for giant electrocaloric and electromechanical responses in ferroelectrics

(2012) Z. K. Liu et al.   APPLIED PHYSICS LETTERS

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

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

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

(2012) Yi Wang et al.   PHYSICAL REVIEW B

CALPHAD, first and second generation – Birth of the materials genome

(2012) Larry Kaufman et al.   SCRIPTA MATERIALIA

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

(2012) Yi Wang et al.   SURFACE SCIENCE

Melting temperature of tungsten from twoab initioapproaches

(2011) L. G. Wang et al.   PHYSICAL REVIEW B

Corrigendum to “Origin of negative thermal expansion phenomenon in solids” [Scripta Materialia 65 (2011) 664–667]

(2011) Zi-Kui Liu et al.   SCRIPTA MATERIALIA

Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al

(2010) Venkateswara Rao Manga et al.   JOURNAL OF APPLIED PHYSICS

Computational modeling of effects of alloying elements on elastic coefficients

(2010) Z.K. Liu et al.   SCRIPTA MATERIALIA

First-principles calculations of twin-boundary and stacking-fault energies in magnesium

(2010) Y. Wang et al.   SCRIPTA MATERIALIA

Ensemble samplers with affine invariance

(2010) Jonathan Goodman et al.   Communications in Applied Mathematics and Computational Science

First-principles study of binary special quasirandom structures for the Al–Cu, Al–Si, Cu–Si, and Mg–Si systems

(2009) Aijun Wang et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

(2009) Shun-Li Shang et al.   COMPUTATIONAL MATERIALS SCIENCE

First-Principles Calculations and CALPHAD Modeling of Thermodynamics

(2009) Zi-Kui Liu   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

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

(2009) V. Ozolins   PHYSICAL REVIEW LETTERS

Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy

(2008) X. Hui et al.   ACTA MATERIALIA

Icosahedral ordering in Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass

(2008) X. Hui et al.   APPLIED PHYSICS LETTERS

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

A brief history of CALPHAD

(2007) P.J. Spencer   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY