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

Thermodynamic stability of Co–Al–W L12 γ′

(2013) James E. Saal et al.   ACTA MATERIALIA

Microstructure and mechanical properties of rapidly solidified/powder metallurgy Mg–6Zn and Mg–6Zn–5Ca at room and elevated temperatures

(2013) Tao Zhou et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Microstructure and mechanical properties of Mg–9RY–4Cu alloy with long period stacking ordered phase

(2013) Zhe Leng et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

New polytypes of long-period stacking ordered structures in Mg–Co–Y alloys

(2013) Shao-Bo Mi et al.   SCRIPTA MATERIALIA

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

(2012) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2

(2012) Yongsheng Zhang et al.   Journal of Physical Chemistry C

Precipitation and Hardening in Magnesium Alloys

(2012) Jian-Feng Nie   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys

(2012) Jeff W. Doak et al.   PHYSICAL REVIEW B

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

(2012) Scott Kirklin et al.   Advanced Energy Materials

Enrichment of Gd and Al atoms in the quadruple close packed planes and their in-plane long-range ordering in the long period stacking-ordered phase in the Mg–Al–Gd system

(2011) H. Yokobayashi et al.   ACTA MATERIALIA

The structure of long period stacking/order Mg–Zn–RE phases with extended non-stoichiometry ranges

(2011) D. Egusa et al.   ACTA MATERIALIA

A Li–O2/CO2 battery

(2011) Kensuke Takechi et al.   CHEMICAL COMMUNICATIONS

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Activated Lithium-Metal-Oxides as Catalytic Electrodes for Li–O2 Cells

(2011) L. Trahey et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

Conversion Reaction Mechanisms in Lithium Ion Batteries: Study of the Binary Metal Fluoride Electrodes

(2011) Feng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Single-Crystal Intermetallic M−Sn (M = Fe, Cu, Co, Ni) Nanospheres as Negative Electrodes for Lithium-Ion Batteries

(2010) Xiao-Liang Wang et al.   ACS Applied Materials & Interfaces

The 18R and 14H long-period stacking ordered structures in Mg–Y–Zn alloys

(2010) Y.M. Zhu et al.   ACTA MATERIALIA

Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions

(2010) Jordi Cabana et al.   ADVANCED MATERIALS

Ab initio screening of metal sorbents for elemental mercury capture in syngas streams

(2010) Anubhav Jain et al.   CHEMICAL ENGINEERING SCIENCE

Li2O Removal from Li5FeO4: A Cathode Precursor for Lithium-Ion Batteries†

(2010) C. S. Johnson et al.   CHEMISTRY OF MATERIALS

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Determination of the solubility range and crystal structure of the Mg-rich ternary compound in the Ca–Mg–Zn system

(2010) Yi-Nan Zhang et al.   INTERMETALLICS

Fabrication of highly ordered porous nickel phosphide film and its electrochemical performances toward lithium storage

(2010) J.Y. Xiang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Role of surface coating on cathode materials for lithium-ion batteries

(2010) Zonghai Chen et al.   JOURNAL OF MATERIALS CHEMISTRY

Theoretical prediction of different decomposition paths forCa(BH4)2andMg(BH4)2

(2010) Yongsheng Zhang et al.   PHYSICAL REVIEW B

Investigation of Si–M (M = Mo, Ti, or V) negative electrodes fabricated using RF/DC magnetron sputtering for lithium ion batteries

(2010) Chang-Mook Hwang et al.   SURFACE & COATINGS TECHNOLOGY

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Studies of tin–transition metal–carbon and tin–cobalt–transition metal–carbon negative electrode materials prepared by mechanical attrition

(2009) P.P. Ferguson et al.   JOURNAL OF POWER SOURCES

Age-hardening response of Mg–0.3at.%Ca alloys with different Zn contents

(2009) K. Oh-ishi et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

Solute segregation and precipitation in a creep-resistant Mg–Gd–Zn alloy

(2008) J.F. Nie et al.   ACTA MATERIALIA

The electrochemical reactivity of the NiP3 skutterudite-type phase with lithium

(2008) S. Boyanov et al.   IONICS

A high-strength Mg–Ni–Y alloy sheet with a long-period ordered phase prepared by hot-rolling

(2008) T. Itoi et al.   SCRIPTA MATERIALIA