Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
James E. Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig, C. Wolverton
JOM 65 (11) 1501-1509 (2013) · Springer Science and Business Media LLC
DOI: 10.1007/s11837-013-0755-4
Data: JSON record · id doi:10.1007/s11837-013-0755-4 · metadata: crossref
Roles in ORCHID
- cited as the original source of values
Systems
Al–Zr, Bi–Se, Ga–Te, Li–Te, Sr–Te
Evidence in ORCHID
22 values in 3 other papers cite this work as their source.
| dft | 12 |
| model | 10 |
ESPEI datasets derived: 1251 (dft/oqmd/AG-BA/AgBa-95Che-LB.AG5BA.json …).
Phase-registry phases citing it: phase:al-zr:al3zr5-d8m, phase:bi-se:bi3se2, phase:bi-se:bi3se4, phase:bi-se:bi4se3, phase:bi-se:bi8se7, phase:bi-se:bi8se9, phase:bi-se:bise, phase:ga-te:ga2te5, phase:ga-te:gate
Availability
Read by ORCHID: no (full_text_screened_for_origin). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 2426 (retrieved 2026-10-23).
Relations
Cited by (Crossref reference lists) (53)
- Thermodynamic analysis of the Co–W system (2019) [crossref_reference_list]
- Key Experiments and Thermodynamic Description of the Co-Nb-Ni System (2020) [crossref_reference_list]
- Experimental Investigation and Thermodynamic Description of the Co–Mo–Nb System (2023) [crossref_reference_list]
- Thermodynamic Modeling of the Ge-X (X = As, Se, S, P) Systems (2022) [crossref_reference_list]
- An Updated Thermodynamic Modeling of the Al-Zr System (2015) [crossref_reference_list]
- Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design (2020) [crossref_reference_list]
- The Thermodynamic Assessment of the Binary System Bi-Rh (2020) [crossref_reference_list]
- Thermodynamic Modelling of the Te-X (X = Cu, Ga, Li, Sr) Systems (2022) [crossref_reference_list]
- Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems (2024) [crossref_reference_list]
- Thermodynamic Assessment of the Co-Ti System (2024) [crossref_reference_list]
- Application of Third-Generation CALPHAD to Elemental Hf, Binary Reassessments and Prediction of the Ternary Hf–Nb–Zr System (2026) [crossref_reference_list]
- Phase equilibria in Ti-rich portion and thermodynamic re-optimization of Co–Ti system (2022) [crossref_reference_list]
- Computational thermodynamics and its applications (2020) [crossref_reference_list]
- Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements (2024) [crossref_reference_list]
- Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data (2016) [crossref_reference_list]
- Thermodynamic assessment of the Ce-Co-Sb ternary system (2018) [crossref_reference_list]
- Thermodynamic assessment of the Co-Ta system (2019) [crossref_reference_list]
- Experimental study and thermodynamic modelling of the Ag-Cd-In system (2019) [crossref_reference_list]
- Thermodynamic modelling of the Ni-V system (2019) [crossref_reference_list]
- Experimental investigation and thermodynamic modeling of the Fe−Si−Zr system (2019) [crossref_reference_list]
- Thermodynamic description of the Co–Ni–Ta system (2019) [crossref_reference_list]
- Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI (2023) [crossref_reference_list]
- Al–Ni–Ti thermodynamic database from first-principles calculations (2024) [crossref_reference_list]
- Thermodynamic assessment of the Ta–Ge system supported by ab initio calculations (2024) [crossref_reference_list]
- Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models (2025) [crossref_reference_list]
- Experimental determination and thermodynamic assessment of the Dy-Fe-B system (2025) [crossref_reference_list]
- Experimental investigation and thermodynamic modelling of the Ag-Zr system (2026) [crossref_reference_list]
- Thermodynamics of Li-Si and Li-Si-H phase diagrams applied to hydrogen absorption and Li-ion batteries (2017) [crossref_reference_list]
- Key experiments and challenging thermodynamic modeling of the Li-Si-C system (2017) [crossref_reference_list]
- Measurements of high phase transition temperatures and construction of Ni-Si-Zr phase diagram (2022) [crossref_reference_list]
- Investigation of the hardness and enthalpy of formation of the Sigma phase and the phase equilibria in the Cr-Co-Mn system (2023) [crossref_reference_list]
- Phase equilibria of the Co-Cr-Mn ternary system at 700 ℃ (2023) [crossref_reference_list]
- Phase equilibria and thermodynamic modeling of the Mg-Si-Y system (2026) [crossref_reference_list]
- Experimental investigation and thermodynamic optimization of the Al–Hf–Zr system (2026) [crossref_reference_list]
- Standard enthalpies of formation of selected XYZ half-Heusler compounds (2015) [crossref_reference_list]
- Thermodynamic assessment of the Al–Sc–N ternary system and phase-separated region of the strained wurtzite phase (2020) [crossref_reference_list]
- Thermodynamic assessment of the phase equilibria and prediction of glass-forming ability of the Al–Cu–Zr system (2017) [crossref_reference_list]
- The stability and homogeneity range of the TCP phases in the Co-Fe-Ta system (2023) [crossref_reference_list]
- Calorimetric Determination of the Formation Enthalpies of Cs Polymolybdates at 298.15 K and 0.1 MPa (2020) [crossref_reference_list]
- AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis (2018) [crossref_reference_list]
- The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) [crossref_reference_list]
- Thermodynamic assessment of Hafnium Iridium binary system (2018) [crossref_reference_list]
- Thermodynamic assessment of the Ge-Yb binary system (2018) [crossref_reference_list]
- Uranium nitride-silicide advanced nuclear fuel: higher efficiency and greater safety (2018) [crossref_reference_list]
- Thermodynamic modeling of the Bi–Ca and Bi–Zr systems (2022) [crossref_reference_list]
- Thermodynamic Study on Solubility Products of Ti<sub>4</sub>C<sub>2</sub>S<sub>2</sub> in Fe Using First-Principles Calculations (2020) [crossref_reference_list]
- Thermodynamic Study on Solubility Products of Ti<sub>4</sub>C<sub>2</sub>S<sub>2</sub> in Fe Using First-Principles Calculations (2020) [crossref_reference_list]
- Thermodynamic Reassessment and Phase Diagram Calculations of the Fe–P and Fe–C–P Systems (2026) [crossref_reference_list]
- Phase Equilibria of the In–Pd–Sn System at 500 °C and 800 °C: Experimental Study and CALPHAD Modeling (2023) [crossref_reference_list]
- Third-Generation CALPHAD Modeling of Elemental Nb and Zr and Partial Re-Assessment of Their Binary Phase Diagram (2024) [crossref_reference_list]
- … 3 more in the JSON record
References (Crossref, publisher-deposited) (5)
- Ab initio screening of metal sorbents for elemental mercury capture in syngas streams (2010) [crossref_reference_list]
- AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations (2012) [crossref_reference_list]
- Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
- Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures (2007) [crossref_reference_list]
- Combined Electronic Structure and Evolutionary Search Approach to Materials Design (2002) [crossref_reference_list]
Cited for values by (3)
- An Updated Thermodynamic Modeling of the Al-Zr System (2015) — 10 values [orchid_extraction]
- Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems (2024) — 7 values [orchid_extraction]
- Thermodynamic Modelling of the Te-X (X = Cu, Ga, Li, Sr) Systems (2022) — 5 values [orchid_extraction]
Used in (assessments / papers that took values from it) (3)
- An Updated Thermodynamic Modeling of the Al-Zr System (2015) — 10 values [orchid_extraction]
- Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems (2024) — 7 values [orchid_extraction]
- Thermodynamic Modelling of the Te-X (X = Cu, Ga, Li, Sr) Systems (2022) — 5 values [orchid_extraction]