A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria

Modifying La 0.6 Sr 0.4 MnO 3 Perovskites with Cr Incorporation for Fast Isothermal CO 2 ‐Splitting Kinetics in Solar‐Driven Thermochemical Cycles

(2019) Alfonso J. Carrillo et al.   Advanced Energy Materials

Description of terminal substitutional solid solutions using the sublattice model

(2019) Jean-Marc Joubert et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Mimicking tetravalent dopant behavior using paired charge compensating dopants to improve the redox performance of ceria for thermochemically splitting H 2 O and CO 2

(2018) Christopher Muhich et al.   ACTA MATERIALIA

The Thermodynamic Database Database

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

High-throughput density-functional perturbation theory phonons for inorganic materials

(2018) Guido Petretto et al.   Scientific Data

BaCe0.25Mn0.75O3−δ—a promising perovskite-type oxide for solar thermochemical hydrogen production

(2018) Debora R. Barcellos et al.   Energy & Environmental Science

A Review of Calphad Modeling of Ordered Phases

(2018) Bo Sundman et al.   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials

(2018) Shashwat Anand et al.   Advanced Energy Materials

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

(2018) Gopalakrishnan Sai Gautam et al.   PHYSICAL REVIEW MATERIALS

Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies

(2018) E.C. Corcoran et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Novel Solar Cell Materials: Insights from First-Principles

(2018) Gopalakrishnan Sai Gautam et al.   Journal of Physical Chemistry C

Integrated computational materials engineering for advanced materials: A brief review

(2018) William Yi Wang et al.   COMPUTATIONAL MATERIALS SCIENCE

Solar thermochemical splitting of water to generate hydrogen

(2017) C. N. R. Rao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Advances and trends in redox materials for solar thermochemical fuel production

(2017) Richard J. Carrillo et al.   SOLAR ENERGY

Giant onsite electronic entropy enhances the performance of ceria for water splitting

(2017) S. Shahab Naghavi et al.   Nature Communications

Defect Engineering in Multinary Earth-Abundant Chalcogenide Photovoltaic Materials

(2017) Donghyeop Shin et al.   Advanced Energy Materials

Segregation and binding energetics at grain boundaries in fluorite oxides

(2017) Gaurav Arora et al.   Journal of Materials Chemistry A

Perovskite oxides – a review on a versatile material class for solar-to-fuel conversion processes

(2017) Markus Kubicek et al.   Journal of Materials Chemistry A

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

(2016) Antoine A. Emery et al.   CHEMISTRY OF MATERIALS

Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu2ZnSnS4

(2016) Kuang Yu et al.   CHEMISTRY OF MATERIALS

The OpenCalphad thermodynamic software interface

(2016) Bo Sundman et al.   COMPUTATIONAL MATERIALS SCIENCE

Thermodynamic assessment of the PdRhRu system using calphad and first-principles methods

(2016) S. Gossé et al.   JOURNAL OF NUCLEAR MATERIALS

Lattice Vibrations Change the Solid Solubility of an Alloy at High Temperatures

(2016) Nina Shulumba et al.   PHYSICAL REVIEW LETTERS

Modeling Thermochemical Solar-to-Fuel Conversion: CALPHAD for Thermodynamic Assessment Studies of Perovskites, Exemplified for (La,Sr)MnO3

(2016) Alexander H. Bork et al.   Advanced Energy Materials

Perovskite oxides for application in thermochemical air separation and oxygen storage

(2016) J. Vieten et al.   Journal of Materials Chemistry A

ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study

(2015) J.-C. Crivello et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

The Intercalation Phase Diagram of Mg in V2O5 from First-Principles

(2015) Gopalakrishnan Sai Gautam et al.   CHEMISTRY OF MATERIALS

Strategies to suppress cation vacancies in metal oxide alloys: consequences for solar energy conversion

(2015) Maytal Caspary Toroker et al.   JOURNAL OF MATERIALS SCIENCE

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Investigation of La x Sr 1− x Co y M 1− y O 3− δ (M = Mn, Fe) perovskite materials as thermochemical energy storage media

(2015) Sean M. Babiniec et al.   SOLAR ENERGY

Off-Stoichiometry in Alluaudite-Type Sodium Iron Sulfate Na2+2xFe2−x(SO4)3as an Advanced Sodium Battery Cathode Material

(2015) Gosuke Oyama et al.   ChemElectroChem

Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide SrxLa1–xMnyAl1–yO3

(2014) Ann M. Deml et al.   CHEMISTRY OF MATERIALS

Ceria–Zirconia Solid Solutions (Ce1–xZrxO2−δ, x ≤ 0.2) for Solar Thermochemical Water Splitting: A Thermodynamic Study

(2014) Yong Hao et al.   CHEMISTRY OF MATERIALS

Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics

(2014) Ann M. Deml et al.   Energy & Environmental Science

Considerations in the Design of Materials for Solar-Driven Fuel Production Using Metal-Oxide Thermochemical Cycles

(2014) James E. Miller et al.   Advanced Energy Materials

Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)

(2013) Andrew M. Ritzmann et al.   CHEMISTRY OF MATERIALS

Sr- and Mn-doped LaAlO3−δ for solar thermochemical H2 and CO production

(2013) Anthony H. McDaniel et al.   Energy & Environmental Science

Factors Affecting the Efficiency of Solar Driven Metal Oxide Thermochemical Cycles

(2013) Nathan P. Siegel et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Compressive sensing as a paradigm for building physics models

(2013) Lance J. Nelson et al.   PHYSICAL REVIEW B

Effect of Growth Induced (Non)Stoichiometry on Interfacial Conductance inLaAlO3/SrTiO3

(2013) E. Breckenfeld et al.   PHYSICAL REVIEW LETTERS

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

Understanding Li Diffusion in Li-Intercalation Compounds

(2012) Anton Van der Ven et al.   ACCOUNTS OF CHEMICAL RESEARCH

An improved magnetic model for thermodynamic modeling

(2012) Wei Xiong et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

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

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

Fuel production from CO2 using solar-thermal energy: system level analysis

(2012) Jiyong Kim et al.   Energy & Environmental Science

Dopant Incorporation in Ceria for Enhanced Water-Splitting Activity during Solar Thermochemical Hydrogen Generation

(2012) Alex Le Gal et al.   Journal of Physical Chemistry C

Ab initiothermodynamics of intrinsic oxygen vacancies in ceria

(2012) Chirranjeevi Balaji Gopal et al.   PHYSICAL REVIEW B

Cation off-stoichiometry leads to highp-type conductivity and enhanced transparency in Co2ZnO4and Co2NiO4thin films

(2012) A. Zakutayev et al.   PHYSICAL REVIEW B

Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries

(2012) Sung-Wook Kim et al.   Advanced Energy Materials

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

(2012) Aron Walsh et al.   Advanced Energy Materials

Ab initio and empirical defect modeling of LaMnO3±δfor solid oxidefuel cell cathodes

(2011) Yueh-Lin Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extreme sensitivity of superconductivity to stoichiometry inFe1+δSe

(2009) T. M. McQueen et al.   PHYSICAL REVIEW B

First-principles thermodynamic framework for the evaluation of thermochemicalH2O- orCO2-splitting materials

(2009) B. Meredig et al.   PHYSICAL REVIEW B

Thermodynamic modeling of the cerium–yttrium–oxygen system

(2008) D DJUROVIC et al.   SOLID STATE IONICS

A brief history of CALPHAD

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