DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A method to computationally screen for tunable properties of crystalline alloys

Journal Article · · Patterns

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05-CH11231
OSTI ID:
1971667
Journal Information:
Patterns, Journal Name: Patterns Vol. 4 Journal Issue: 5; ISSN 2666-3899
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (45)

Present status and future prospects of CIGSS thin film solar cells journal September 2006
Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach journal September 2016
An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations journal August 2017
Easily doped p-type, low hole effective mass, transparent oxides journal February 2016
An open experimental database for exploring inorganic materials journal April 2018
An ab initio electronic transport database for inorganic materials journal July 2017
Sidorenkite (Na 3 MnPO 4 CO 3 ): A New Intercalation Cathode Material for Na-Ion Batteries journal July 2013
High-throughput calculations in the context of alloy design journal April 2019
Data Mined Ionic Substitutions for the Discovery of New Compounds journal January 2011
High-Throughput Calculations for High-Entropy Alloys: A Brief Review journal September 2020
The search for high entropy alloys: A high-throughput ab-initio approach journal October 2018
High-throughput exploration of alloying as design strategy for thermoelectrics journal August 2015
Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys journal September 2005
Fundamental physics of infrared detector materials journal June 2000
High-throughput computational search for strengthening precipitates in alloys journal January 2016
Research data infrastructure for high-throughput experimental materials science journal December 2021
Energy Gap of MnS journal March 1988
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Identification and design principles of low hole effective mass p-type transparent conducting oxides journal August 2013
Computational screening of magnetocaloric alloys journal February 2020
Recent developments in the emerging field of crystalline p-type transparent conducting oxide thin films journal January 2005
Wide Band Gap Chalcogenide Semiconductors journal April 2020
Thermodynamic limit for synthesis of metastable inorganic materials journal April 2018
The high-throughput highway to computational materials design journal February 2013
Efficient cluster expansion for substitutional systems journal November 1992
smol: A Python package for cluster expansions and beyond journal September 2022
Characteristics of InGaN-Based UV/Blue/Green/Amber/Red Light-Emitting Diodes journal July 1999
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal June 2012
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys journal June 2017
Pareto-optimal alloys journal December 2003
Special quasirandom structures journal July 1990
Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels journal October 2017
Accelerating high-throughput searches for new alloys with active learning of interatomic potentials journal January 2019
Predicting the Phase Stability of Multicomponent High-Entropy Compounds journal July 2020
Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening journal January 2015
Accelerated discovery of new magnets in the Heusler alloy family journal April 2017
Assessing High-Throughput Descriptors for Prediction of Transparent Conductors journal October 2018
Review of high-throughput computational design of Heusler alloys journal June 2021
Mineralogy of meteorite groups journal March 1997
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory journal June 2010
The thermodynamic scale of inorganic crystalline metastability journal November 2016
A review of power harvesting using piezoelectric materials (2003–2006) journal May 2007
Hume-Rothery rules for structurally complex alloy phases journal February 2012
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
Matching crystal structures atom-to-atom journal February 2020