Interplay between thermal vacancy and short-range order in complex concentrated alloys

Manzoor, Anus; Zhang, Yongfeng

doi:10.1016/j.jallcom.2024.173788

Title: Interplay between thermal vacancy and short-range order in complex concentrated alloys

Journal Article · 01 April 2024 · Journal of Alloys and Compounds

DOI: https://doi.org/10.1016/j.jallcom.2024.173788 · OSTI ID:2369905

Manzoor, Anus; Zhang, Yongfeng

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Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

OSTI ID:: 2369905

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Journal Issue: C Vol. 982; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (69)

Perspectives on point defect thermodynamics: Point defect thermodynamics Rogal, Jutta; Divinski, Sergiy V.; Finnis, Mike W. physica status solidi (b), Vol. 251, Issue 1 https://doi.org/10.1002/pssb.201350155	journal	December 2013
Short-Range Order in High Entropy Alloys: Theoretical Formulation and Application to Mo-Nb-Ta-V-W System Fernández-Caballero, A.; Wróbel, J. S.; Mummery, P. M. Journal of Phase Equilibria and Diffusion, Vol. 38, Issue 4 https://doi.org/10.1007/s11669-017-0582-3	journal	July 2017
Influence of Defect Thermodynamics on Self-Diffusion in Complex Concentrated Alloys with Chemical Ordering Manzoor, Anus; Zhang, Yongfeng JOM, Vol. 74, Issue 11 https://doi.org/10.1007/s11837-022-05477-9	journal	September 2022
Kinetics of order-disorder transformations in alloys Sato, Hiroshi; Kikuchi, Ryoichi Acta Metallurgica, Vol. 24, Issue 9 https://doi.org/10.1016/0001-6160(76)90046-8	journal	September 1976
Theory of the kinetics of short range order Schoijet, M. Journal of Physics and Chemistry of Solids, Vol. 30, Issue 11 https://doi.org/10.1016/0022-3697(69)90266-2	journal	November 1969
On the relation between the relaxation time for short-range order and self-diffusion coefficients Radelaar, S. Journal of Physics and Chemistry of Solids, Vol. 31, Issue 2 https://doi.org/10.1016/0022-3697(70)90102-2	journal	February 1970
Kinetics of short-range order and Zener relaxation in substitutional solid solutions Welch, David O. Materials Science and Engineering, Vol. 4, Issue 1 https://doi.org/10.1016/0025-5416(69)90034-2	journal	March 1969
On the theory of short range ordering kinetics under special consideration of correlation effects Yu, G.; Lücke, K. Acta Metallurgica et Materialia, Vol. 40, Issue 10 https://doi.org/10.1016/0956-7151(92)90322-6	journal	October 1992
A critical review of high entropy alloys and related concepts Miracle, D. B.; Senkov, O. N. Acta Materialia, Vol. 122 https://doi.org/10.1016/j.actamat.2016.08.081	journal	January 2017
Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques Priedeman, Jonathan L.; Rosenbrock, Conrad W.; Johnson, Oliver K. Acta Materialia, Vol. 161 https://doi.org/10.1016/j.actamat.2018.09.011	journal	December 2018
Chemical short range order strengthening in a model FCC high entropy alloy Antillon, E.; Woodward, C.; Rao, S. I. Acta Materialia, Vol. 190 https://doi.org/10.1016/j.actamat.2020.02.041	journal	May 2020
Vacancy diffusion in multi-principal element alloys: The role of chemical disorder in the ordered lattice Thomas, Spencer L.; Patala, Srikanth Acta Materialia, Vol. 196 https://doi.org/10.1016/j.actamat.2020.06.022	journal	September 2020
Atomic-scale evidence of chemical short-range order in CrCoNi medium-entropy alloy Zhou, Lingling; Wang, Qi; Wang, Jing Acta Materialia, Vol. 224 https://doi.org/10.1016/j.actamat.2021.117490	journal	February 2022
Disentangling diffusion heterogeneity in high-entropy alloys Wang, Yi-Zhou; Wang, Yun-Jiang Acta Materialia, Vol. 224 https://doi.org/10.1016/j.actamat.2021.117527	journal	February 2022
Revealing the crucial role of rough energy landscape on self-diffusion in high-entropy alloys based on machine learning and kinetic Monte Carlo Xu, Biao; Zhang, Jun; Ma, Shihua Acta Materialia, Vol. 234 https://doi.org/10.1016/j.actamat.2022.118051	journal	August 2022
Unexpected role of prefactors in defects diffusion: The case of vacancies in the 55Fe-28Ni-17Cr concentrated solid-solution alloys Sauvé-Lacoursière, Alecsandre; Gelin, Simon; Adjanor, Gilles Acta Materialia, Vol. 237 https://doi.org/10.1016/j.actamat.2022.118153	journal	September 2022
Predicting path-dependent diffusion barrier spectra in vast compositional space of multi-principal element alloys via convolutional neural networks Fan, Zhao; Xing, Bin; Cao, Penghui Acta Materialia, Vol. 237 https://doi.org/10.1016/j.actamat.2022.118159	journal	September 2022
Chemical domain structure and its formation kinetics in CrCoNi medium-entropy alloy Du, Jun-Ping; Yu, Peijun; Shinzato, Shuhei Acta Materialia, Vol. 240 https://doi.org/10.1016/j.actamat.2022.118314	journal	November 2022
Evolution of short-range order and its effects on the plastic deformation behavior of single crystals of the equiatomic Cr-Co-Ni medium-entropy alloy Li, Le; Chen, Zhenghao; Kuroiwa, Shogo Acta Materialia, Vol. 243 https://doi.org/10.1016/j.actamat.2022.118537	journal	January 2023
Atomic diffusion in bcc Fe–Mn alloys: Theoretical analysis and experimental measurements across the Curie temperature Kulitckii, Vladislav; Schneider, Anton; Lukianova, Olga Acta Materialia, Vol. 251 https://doi.org/10.1016/j.actamat.2023.118883	journal	June 2023
Short-range order and its impacts on the BCC MoNbTaW multi-principal element alloy by the machine-learning potential Santos-Florez, Pedro A.; Dai, Shi-Cheng; Yao, Yi Acta Materialia, Vol. 255 https://doi.org/10.1016/j.actamat.2023.119041	journal	August 2023
Barrier-free predictions of short-range ordering/clustering kinetics in binary FCC solid solutions Abu-Odeh, Anas; Uberuaga, Blas Pedro; Asta, Mark Acta Materialia, Vol. 257 https://doi.org/10.1016/j.actamat.2023.119185	journal	September 2023
Atomistic relaxation process in a Ni3Al ordered phase using path probability method with vacancy mechanisms Yamada, Ryo; Mohri, Tetsuo Computational Materials Science, Vol. 167 https://doi.org/10.1016/j.commatsci.2019.05.020	journal	September 2019
A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys Zhang, Yongfeng; Manzoor, Anus; Jiang, Chao Computational Materials Science, Vol. 190 https://doi.org/10.1016/j.commatsci.2021.110308	journal	April 2021
Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy Shen, Zeqi; Du, Jun-Ping; Shinzato, Shuhei Computational Materials Science, Vol. 198 https://doi.org/10.1016/j.commatsci.2021.110670	journal	October 2021
KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations Leetmaa, Mikael; Skorodumova, Natalia V. Computer Physics Communications, Vol. 185, Issue 9 https://doi.org/10.1016/j.cpc.2014.04.017	journal	September 2014
DScribe: Library of descriptors for machine learning in materials science Himanen, Lauri; Jäger, Marc O. J.; Morooka, Eiaki V. Computer Physics Communications, Vol. 247 https://doi.org/10.1016/j.cpc.2019.106949	journal	February 2020
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Sublattice formation in CoCrFeNi high-entropy alloy Meshkov, E. A.; Novoselov, I. I.; Shapeev, A. V. Intermetallics, Vol. 112 https://doi.org/10.1016/j.intermet.2019.106542	journal	September 2019
Machine learning based on-the-fly kinetic Monte Carlo simulations of sluggish diffusion in Ni-Fe concentrated alloys Huang, Wenjiang; Bai, Xian-Ming Journal of Alloys and Compounds, Vol. 937 https://doi.org/10.1016/j.jallcom.2022.168457	journal	March 2023
Defect properties in a VTaCrW equiatomic high entropy alloy (HEA) with the body centered cubic (bcc) structure Zhao, Shijun Journal of Materials Science & Technology, Vol. 44 https://doi.org/10.1016/j.jmst.2019.10.025	journal	May 2020
Exploring the influence of percolation on vacancy-mediated diffusion in CoCrNi multi-principal element alloys Xu, Biao; Ma, Shihua; Xiong, Yaoxu Materials & Design, Vol. 223 https://doi.org/10.1016/j.matdes.2022.111238	journal	November 2022
Long-time point defect diffusion in ordered nickel-based binary alloys: How small kinetic differences can lead to completely long-time structural evolution Mahmoud, Sami; Mousseau, Normand Materialia, Vol. 4 https://doi.org/10.1016/j.mtla.2018.11.013	journal	December 2018
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
Short-range order localizing diffusion in multi-principal element alloys Xing, Bin; Wang, Xinyi; Bowman, William J. Scripta Materialia, Vol. 210 https://doi.org/10.1016/j.scriptamat.2021.114450	journal	March 2022
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9736	journal	October 2015
Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways Li, Qing-Jie; Sheng, Howard; Ma, Evan Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11464-7	journal	August 2019
Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order Yin, Sheng; Zuo, Yunxing; Abu-Odeh, Anas Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25134-0	journal	August 2021
Data-driven electron-diffraction approach reveals local short-range ordering in CrCoNi with ordering effects Hsiao, Haw-Wen; Feng, Rui; Ni, Haoyang Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-34335-0	journal	November 2022
Mechanically derived short-range order and its impact on the multi-principal-element alloys Seol, Jae Bok; Ko, Won-Seok; Sohn, Seok Su Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-34470-8	journal	November 2022
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography Li, Yue; Wei, Ye; Wang, Zhangwei Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-43314-y	journal	November 2023
Entropy contributions to phase stability in binary random solid solutions Manzoor, Anus; Pandey, Shubham; Chakraborty, Debajit npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0102-y	journal	August 2018
Machine-learned interatomic potentials for alloys and alloy phase diagrams Rosenbrock, Conrad W.; Gubaev, Konstantin; Shapeev, Alexander V. npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-020-00477-2	journal	January 2021
Tunable chemical complexity to control atomic diffusion in alloys Osetsky, Yuri; Barashev, Alexander V.; Béland, Laurent K. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0306-9	journal	April 2020
Short-range order and its impact on the CrCoNi medium-entropy alloy Zhang, Ruopeng; Zhao, Shiteng; Ding, Jun Nature, Vol. 581, Issue 7808 https://doi.org/10.1038/s41586-020-2275-z	journal	May 2020
On the origin of diffuse intensities in fcc electron diffraction patterns Coury, Francisco Gil; Miller, Cody; Field, Robert Nature, Vol. 622, Issue 7984 https://doi.org/10.1038/s41586-023-06530-6	journal	October 2023
Simulating short-range order in compositionally complex materials Ferrari, Alberto; Körmann, Fritz; Asta, Mark Nature Computational Science, Vol. 3, Issue 3 https://doi.org/10.1038/s43588-023-00407-4	journal	March 2023
Comparing molecules and solids across structural and alchemical space De, Sandip; Bartók, Albert P.; Csányi, Gábor Physical Chemistry Chemical Physics, Vol. 18, Issue 20 https://doi.org/10.1039/C6CP00415F	journal	January 2016
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Some Topics in the Theory of Fluids Widom, B. The Journal of Chemical Physics, Vol. 39, Issue 11 https://doi.org/10.1063/1.1734110	journal	December 1963
Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys Ding, Jun; Yu, Qin; Asta, Mark Proceedings of the National Academy of Sciences, Vol. 115, Issue 36 https://doi.org/10.1073/pnas.1808660115	journal	August 2018
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures Angsten, Thomas; Mayeshiba, Tam; Wu, Henry New Journal of Physics, Vol. 16, Issue 1 https://doi.org/10.1088/1367-2630/16/1/015018	journal	January 2014
Short-Range Order and Long-Range Order Parameters Cowley, J. M. Physical Review, Vol. 138, Issue 5A https://doi.org/10.1103/PhysRev.138.A1384	journal	May 1965
Comment on “Thermal vacancies in random alloys in the single-site mean-field approximation” Morgan, Dane; Zhang, Yongfeng Physical Review B, Vol. 101, Issue 13 https://doi.org/10.1103/PhysRevB.101.136101	journal	April 2020
Atomistic modeling of phase transformations: Point-defect concentrations and the time-scale problem Nastar, M.; Soisson, F. Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.220102	journal	December 2012
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids Belak, Anna A.; Van der Ven, Anton Physical Review B, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevB.91.224109	journal	June 2015
Thermal vacancies in random alloys in the single-site mean-field approximation Ruban, A. V. Physical Review B, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevB.93.134115	journal	April 2016
Local order in Cr-Fe-Co-Ni: Experiment and electronic structure calculations Schönfeld, B.; Sax, C. R.; Zemp, J. Physical Review B, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevB.99.014206	journal	January 2019
Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy Zhang, F. X.; Zhao, Shijun; Jin, Ke Physical Review Letters, Vol. 118, Issue 20 https://doi.org/10.1103/PhysRevLett.118.205501	journal	May 2017
Direct imaging of short-range order and its impact on deformation in Ti-6Al Zhang, Ruopeng; Zhao, Shiteng; Ophus, Colin Science Advances, Vol. 5, Issue 12 https://doi.org/10.1126/sciadv.aax2799	journal	December 2019
Metastability in high-entropy alloys: A review Wei, Shaolou; He, Feng; Tasan, Cemal Cem Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.306	journal	September 2018
Reconsidering short-range order in complex concentrated alloys Walsh, Flynn; Abu-Odeh, Anas; Asta, Mark MRS Bulletin https://doi.org/10.1557/s43577-023-00555-y	journal	July 2023
Atomistic simulations of diffusive phase transformations with non-conservative point defects Soisson, Frédéric; Nastar, Maylise MRS Communications, Vol. 12, Issue 6 https://doi.org/10.1557/s43579-022-00279-1	journal	October 2022
Machine-Learning Informed Representations for Grain Boundary Structures Homer, Eric R.; Hensley, Derek M.; Rosenbrock, Conrad W. Frontiers in Materials, Vol. 6 https://doi.org/10.3389/fmats.2019.00168	journal	July 2019
Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys Manzoor, Anus; Arora, Gaurav; Jerome, Bryant Frontiers in Materials, Vol. 8 https://doi.org/10.3389/fmats.2021.673574	journal	June 2021
Vacancy Energetics and Diffusivities in the Equiatomic Multielement Nb-Mo-Ta-W Alloy Zhou, Xinran; He, Sicong; Marian, Jaime Materials, Vol. 15, Issue 15 https://doi.org/10.3390/ma15155468	journal	August 2022
Corrosion-Resistant High-Entropy Alloys: A Review Shi, Yunzhu; Yang, Bin; Liaw, Peter Metals, Vol. 7, Issue 2 https://doi.org/10.3390/met7020043	journal	February 2017

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