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Accurate phase diagram prediction is crucial for understanding alloy thermodynamics and advancing materials design.
Constitution of binary alloys (mcgraw-hill, new york
M Hansen and K_ Anderko · 1958
Earlier work this paper cites.
Theoretical approaches to the determination of phase diagrams
Larry Kaufman and Harvey Nesor · 1973
Earlier work this paper cites.
Alloys of platinum and tungsten
AG Knapton · 1980
Earlier work this paper cites.
Density-functional theory applied to phase transformations in transition-metal alloys
JWD Connolly and AR Williams · 1983
Earlier work this paper cites.
Generalized cluster description of multicomponent systems
Juan M Sanchez, Francois Ducastelle, and Denis Gratias · 1984
Earlier work this paper cites.
The thermo-calc databank system
Bo Sundman, Bo Jansson, and Jan-Olof Andersson · 1985
Earlier work this paper cites.
The au- pt (gold-platinum) system
H Okamoto and TB Massalski · 1985
Earlier work this paper cites.
The cr- mo (chromium-molybdenum) system
M Venkatraman and JP Neumann · 1987
Earlier work this paper cites.
The ag-pt (silver-platinum) system
I Karakaya and WT Thompson · 1987
Earlier work this paper cites.
The au- cu (gold-copper) system
H Okamoto, DJ Chakrabarti, DE Laughlin, and TB Massalski · 1987
Earlier work this paper cites.
Special quasirandom structures
Alex Zunger, S-H Wei, LG Ferreira, and James E Bernard · 1990
Earlier work this paper cites.
Sgte data for pure elements
Alan T Dinsdale · 1991
Earlier work this paper cites.
Ab initio molecular dynamics for liquid metals
Georg Kresse and Jürgen Hafner · 1993
Earlier work this paper cites.
Hoover npt dynamics for systems varying in shape and size
Giovanni Ciccotti Simone Melchionna and Brad Lee Holian · 1993
Earlier work this paper cites.
Cluster approach to order-disorder transformations in alloys
Didier De Fontaine · 1994
Earlier work this paper cites.
First-principles statistical mechanics of semiconductor alloys and intermetallic compounds
Alex Zunger · 1994
Earlier work this paper cites.
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
Georg Kresse and Jürgen Hafner · 1994
Earlier work this paper cites.
Projector augmented-wave method
Peter E Blöchl · 1994
Earlier work this paper cites.
Phase stabilities in the pt-w system: thermodynamic and electronic-structure calculations
A Fernández Guillermet, V Ozoliņš, G Grimvall, and M Körling · 1995
Earlier work this paper cites.
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse and Jürgen Furthmüller · 1996
Earlier work this paper cites.
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Georg Kresse and Jürgen Furthmüller · 1996
Earlier work this paper cites.
Generalized gradient approximation made simple
John P Perdew, Kieron Burke, and Matthias Ernzerhof · 1996
Earlier work this paper cites.
CALPHAD (calculation of phase diagrams): a comprehensive guide
Nigel Saunders and A Peter Miodownik · 1998
Earlier work this paper cites.
The compound energy formalism
Mats Hillert · 2001
Earlier work this paper cites.
Thermo-calc & dictra, computational tools for materials science
Jan-Olof Andersson, Thomas Helander, Lars Höglund, Pingfang Shi, and Bo Sundman · 2002
Cited alongside, same era.
The pandat software package and its applications
S-L Chen, S Daniel, FCYA Zhang, YA Chang, X-Y Yan, F-Y Xie, R Schmid-Fetzer, and WA Oates · 2002
Cited alongside, same era.
The alloy theoretic automated toolkit: A user guide
Axel Van De Walle, M Asta, and G Ceder · 2002
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Automating first-principles phase diagram calculations
Axel van de Walle and Gerbrand Ceder · 2002
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A thermodynamic modeling of the cr–nb–ni system
Yong Du, Shuhong Liu, YA Chang, and Ying Yang · 2005
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Structural relaxation made simple
Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, and Peter Gumbsch · 2006
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A systematic analysis of phase stability in refractory high entropy alloys utilizing linear and non-linear cluster expansion models
Chiraag Nataraj, Edgar Josué Landinez Borda, Axel van de Walle, and Amit Samanta · 2021
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Temperature-dependent configurational entropy calculations for refractory high-entropy alloys
Chiraag M Nataraj, Axel van de Walle, and Amit Samanta · 2021
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Machine-learned interatomic potentials for alloys and alloy phase diagrams
Conrad W Rosenbrock, Konstantin Gubaev, Alexander V Shapeev, Livia B Pártay, Noam Bernstein, Gábor Csányi, and Gus LW Hart · 2021
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Machine-learning potentials enable predictive and tractable high-throughput screening of random alloys
Max Hodapp and Alexander Shapeev · 2021
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Experimental measurement and thermodynamic optimization on the solidus miscibility gap of the mo-v binary and the mo-nb-v ternary systems
Wenkui Yang, Zhikui Gao, Changrong Li, Cuiping Guo, and Zhenmin Du · 2021
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Computational thermodynamics: the Calphad method
Hans Lukas, Suzana G Fries, and Bo Sundman · 2007
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Ab-initio simulations of materials using vasp: Density-functional theory and beyond
Jürgen Hafner · 2008
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The graph neural network model
Franco Scarselli, Marco Gori, Ah Chung Tsoi, Markus Hagenbuchner, and Gabriele Monfardini · 2008
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First-principles calculations and calphad modeling of thermodynamics
Zi-Kui Liu · 2009
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Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the alloy theoretic automated toolkit
Axel Van De Walle · 2009
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Opencalphad-a free thermodynamic software
Bo Sundman, Ursula R Kattner, Mauro Palumbo, and Suzana G Fries · 2015
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Autonomous materials synthesis via hierarchical active learning of nonequilibrium phase diagrams
Sebastian Ament, Maximilian Amsler, Duncan R Sutherland, Ming-Chiang Chang, Dan Guevarra, Aine B Connolly, John M Gregoire, Michael O Thompson, Carla P Gomes, and R Bruce Van Dover · 2021
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A perspective on bayesian methods applied to materials discovery and design
Raymundo Arróyave, Danial Khatamsaz, Brent Vela, Richard Couperthwaite, Abhilash Molkeri, Prashant Singh, Duane D Johnson, Xiaoning Qian, Ankit Srivastava, and Douglas Allaire · 2022
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A universal graph deep learning interatomic potential for the periodic table
Chi Chen and Shyue Ping Ong · 2022
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MACE: Higher order equivariant message passing neural networks for fast and accurate force fields
Ilyes Batatia, David Peter Kovacs, Gregor N. C. Simm, Christoph Ortner, and Gabor Csanyi · 2022
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The design space of e(3)-equivariant atom-centered interatomic potentials, 2022
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, and Gábor Csányi · 2022
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E (3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E Smidt, and Boris Kozinsky · 2022
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Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods
Henrik Levämäki, Ferenc Tasnadi, DG Sangiovanni, LJS Johnson, Rickard Armiento, and IA Abrikosov · 2022
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Probing phase stability in crmonbv using cluster expansion method, calphad calculations and experiments
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Chgnet as a pretrained universal neural network potential for charge-informed atomistic modelling
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High-throughput exploration of the wmovtanbal refractory multi-principal-element alloys under multiple-property constraints
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Scalable parallel algorithm for graph neural network interatomic potentials in molecular dynamics simulations
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Deciphering chemical ordering in high entropy materials: A machine learning-accelerated high-throughput cluster expansion approach
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Active learning for discovering complex phase diagrams with gaussian processes
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Active learning of ternary alloy structures and energies
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The role of high-entropy materials in lithium-based rechargeable batteries
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