Phase-field model of stoichiometric compounds and solution phases

Ji, Yanzhou; Chen, Long-Qing

doi:10.1016/j.actamat.2022.118007

Phase-field model of stoichiometric compounds and solution phases

Journal Article · 01 August 2022 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2022.118007· OSTI ID:1981523

; Chen, Long-Qing

Not provided.

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)

Sponsoring Organization:: USDOE

OSTI ID:: 1981523

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 234; ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

References (43)

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Mechanisms for stabilizing θ′(Al2Cu) precipitates at elevated temperatures investigated with phase field modeling Shower, Patrick; Morris, James; Shin, Dongwon Materialia, Vol. 6 https://doi.org/10.1016/j.mtla.2019.100335	journal	June 2019
Multiscale Modeling of Precipitate Microstructure Evolution Vaithyanathan, V.; Wolverton, C.; Chen, L. Q. Physical Review Letters, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevLett.88.125503	journal	March 2002
The local–nonequlibrium kinetics of growth of stoichiometric compounds under isothermal condition: phase–field approach Lebedev, V. G.; Lebedeva, A. A.; Vasin, M. G. IOP Conference Series: Materials Science and Engineering, Vol. 192 https://doi.org/10.1088/1757-899X/192/1/012021	journal	April 2017
Multiscale modelling of the morphology and spatial distribution of θ′ precipitates in Al-Cu alloys Liu, H.; Bellón, B.; LLorca, J. Acta Materialia, Vol. 132 https://doi.org/10.1016/j.actamat.2017.04.042	journal	June 2017
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries Wang, Aiping; Kadam, Sanket; Li, Hong npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0064-0	journal	March 2018
Phase field modeling of defects and deformation Wang, Yunzhi; Li, Ju Acta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.actamat.2009.10.041	journal	February 2010
Discrete dislocation dynamics simulations of dislocation-θ′ precipitate interaction in Al-Cu alloys Santos-Güemes, R.; Esteban-Manzanares, G.; Papadimitriou, I. Journal of the Mechanics and Physics of Solids, Vol. 118 https://doi.org/10.1016/j.jmps.2018.05.015	journal	September 2018
Phase-field model for growth and dissolution of a stoichiometric compound in a binary liquid Miura, Hitoshi Physical Review E, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevE.98.023311	journal	August 2018
Temperature-dependent stability of θ′-Al2Cu precipitates investigated with phase field simulations and experiments Shower, Patrick; Morris, James R.; Shin, Dongwon Materialia, Vol. 5 https://doi.org/10.1016/j.mtla.2018.100185	journal	March 2019
Multiscale modelling of precipitation hardening in Al–Cu alloys: Dislocation dynamics simulations and experimental validation Santos-Güemes, R.; Bellón, B.; Esteban-Manzanares, G. Acta Materialia, Vol. 188 https://doi.org/10.1016/j.actamat.2020.02.019	journal	April 2020
From classical thermodynamics to phase-field method Chen, Long-Qing; Zhao, Yuhong Progress in Materials Science, Vol. 124 https://doi.org/10.1016/j.pmatsci.2021.100868	journal	February 2022
Phase-Field Models for Microstructure Evolution Chen, Long-Qing Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112001.132041	journal	August 2002
Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features Zagorac, D.; Müller, H.; Ruehl, S. Journal of Applied Crystallography, Vol. 52, Issue 5 https://doi.org/10.1107/S160057671900997X	journal	September 2019
Phase-field modeling of crystal nucleation in undercooled liquids – A review Gránásy, László; Tóth, Gyula I.; Warren, James A. Progress in Materials Science, Vol. 106 https://doi.org/10.1016/j.pmatsci.2019.05.002	journal	December 2019
Solute segregation at the Al/θ′-Al2Cu interface in Al-Cu alloys Shin, Dongwon; Shyam, Amit; Lee, Sangkeun Acta Materialia, Vol. 141 https://doi.org/10.1016/j.actamat.2017.09.020	journal	December 2017
First-principles/Phase-field modeling of θ′ precipitation in Al-Cu alloys Kim, Kyoungdoc; Roy, Arijit; Gururajan, M. P. Acta Materialia, Vol. 140 https://doi.org/10.1016/j.actamat.2017.08.046	journal	November 2017
Elevated temperature microstructural stability in cast AlCuMnZr alloys through solute segregation Shyam, A.; Roy, S.; Shin, D. Materials Science and Engineering: A, Vol. 765 https://doi.org/10.1016/j.msea.2019.138279	journal	September 2019
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Study of θ’ precipitation behavior in Al-Cu-Cd alloys by phase-field modeling Hu, Yisen; Wang, Gang; Ji, Yanzhou Materials Science and Engineering: A, Vol. 746 https://doi.org/10.1016/j.msea.2019.01.012	journal	February 2019
Phase-Field Model for Microstructure Evolution at the Mesoscopic Scale Steinbach, Ingo Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121703	journal	July 2013
Efficient Atomic-Scale Kinetics through a Complex Heterophase Interface Bourgeois, Laure; Medhekar, Nikhil V.; Smith, Andrew E. Physical Review Letters, Vol. 111, Issue 4 https://doi.org/10.1103/PhysRevLett.111.046102	journal	July 2013
Structure and energetics of the coherent interface between the θ′ precipitate phase and aluminium in Al–Cu Bourgeois, Laure; Dwyer, Christian; Weyland, Matthew Acta Materialia, Vol. 59, Issue 18 https://doi.org/10.1016/j.actamat.2011.07.059	journal	October 2011
Phase-Field Simulation of Solidification Boettinger, W. J.; Warren, J. A.; Beckermann, C. Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.101901.155803	journal	August 2002
Nonlinear phase-field model for electrode-electrolyte interface evolution Liang, Linyun; Qi, Yue; Xue, Fei Physical Review E, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevE.86.051609	journal	November 2012
Diffusion coefficients of some solutes in fcc and liquid Al: critical evaluation and correlation Du, Yong; Chang, Y. A.; Huang, Baiyun Materials Science and Engineering: A, Vol. 363, Issue 1-2 https://doi.org/10.1016/S0921-5093(03)00624-5	journal	December 2003
Precipitates in Al–Cu alloys revisited: Atom-probe tomographic experiments and first-principles calculations of compositional evolution and interfacial segregation Biswas, Aniruddha; Siegel, Donald J.; Wolverton, C. Acta Materialia, Vol. 59, Issue 15 https://doi.org/10.1016/j.actamat.2011.06.036	journal	September 2011
Thermodynamic description and growth kinetics of stoichiometric precipitates in the phase-field approach Hu, S. Y.; Murray, J.; Weiland, H. Calphad, Vol. 31, Issue 2 https://doi.org/10.1016/j.calphad.2006.08.005	journal	June 2007
Phase-field modeling of θ′ precipitation kinetics in 319 aluminum alloys Ji, Yanzhou; Ghaffari, Bita; Li, Mei Computational Materials Science, Vol. 151 https://doi.org/10.1016/j.commatsci.2018.04.051	journal	August 2018
Phase-field model for binary alloys Kim, Seong Gyoon; Kim, Won Tae; Suzuki, Toshio Physical Review E, Vol. 60, Issue 6 https://doi.org/10.1103/PhysRevE.60.7186	journal	December 1999
Phase-field modeling of microstructure evolution: Recent applications, perspectives and challenges Tourret, Damien; Liu, Hong; LLorca, Javier Progress in Materials Science, Vol. 123 https://doi.org/10.1016/j.pmatsci.2021.100810	journal	January 2022
Atomistic calculations of interfacial energies, nucleus shape and size of θ′ precipitates in Al–Cu alloys Hu, S.; Baskes, M.; Stan, M. Acta Materialia, Vol. 54, Issue 18 https://doi.org/10.1016/j.actamat.2006.06.010	journal	October 2006
An introduction to phase-field modeling of microstructure evolution Moelans, Nele; Blanpain, Bart; Wollants, Patrick Calphad, Vol. 32, Issue 2 https://doi.org/10.1016/j.calphad.2007.11.003	journal	June 2008
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.005	journal	June 2012
Multiscale modeling of θ′ precipitation in Al–Cu binary alloys Vaithyanathan, V.; Wolverton, C.; Chen, L. Q. Acta Materialia, Vol. 52, Issue 10 https://doi.org/10.1016/j.actamat.2004.03.001	journal	June 2004
Thermodynamic models of multicomponent nonstoichiometric solution phases using internal process order parameters Ji, Yanzhou; Abernathy, Harry W.; Chen, Long-Qing Acta Materialia, Vol. 223 https://doi.org/10.1016/j.actamat.2021.117462	journal	January 2022
Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics Liu, S.; Martínez, E.; LLorca, J. Acta Materialia, Vol. 195 https://doi.org/10.1016/j.actamat.2020.05.018	journal	August 2020
Modulation of dendritic patterns during electrodeposition: A nonlinear phase-field model Chen, Lei; Zhang, Hao Wei; Liang, Lin Yun Journal of Power Sources, Vol. 300 https://doi.org/10.1016/j.jpowsour.2015.09.055	journal	December 2015
Chemical potential and Gibbs free energy Chen, Long-Qing MRS Bulletin, Vol. 44, Issue 7 https://doi.org/10.1557/mrs.2019.162	journal	July 2019
Temporal evolution of coherent precipitates in an aluminum alloy W319: A correlative anisotropic small angle X-ray scattering, transmission electron microscopy and atom-probe tomography study Biswas, Aniruddha; Sen, Debasis; Sarkar, Sudip Kumar Acta Materialia, Vol. 116 https://doi.org/10.1016/j.actamat.2016.06.043	journal	September 2016
Atomic structures of interfacial solute gateways to θ′ precipitates in Al-Cu alloys Chisholm, M. F.; Shin, D.; Duscher, G. Acta Materialia, Vol. 212 https://doi.org/10.1016/j.actamat.2021.116891	journal	June 2021
Predicting β′ precipitate morphology and evolution in Mg–RE alloys using a combination of first-principles calculations and phase-field modeling Ji, Y. Z.; Issa, A.; Heo, T. W. Acta Materialia, Vol. 76 https://doi.org/10.1016/j.actamat.2014.05.002	journal	September 2014
The growth mechanisms of θ′ precipitate phase in an Al-Cu alloy during aging treatment Gao, Lin; Li, Kai; Ni, Song Journal of Materials Science & Technology, Vol. 61 https://doi.org/10.1016/j.jmst.2020.05.046	journal	January 2021

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