Correlative image learning of chemo-mechanics in phase-transforming solids.


Journal

Nature materials
ISSN: 1476-4660
Titre abrégé: Nat Mater
Pays: England
ID NLM: 101155473

Informations de publication

Date de publication:
May 2022
Historique:
received: 12 07 2021
accepted: 16 12 2021
pubmed: 19 2 2022
medline: 19 2 2022
entrez: 18 2 2022
Statut: ppublish

Résumé

Constitutive laws underlie most physical processes in nature. However, learning such equations in heterogeneous solids (for example, due to phase separation) is challenging. One such relationship is between composition and eigenstrain, which governs the chemo-mechanical expansion in solids. Here we developed a generalizable, physically constrained image-learning framework to algorithmically learn the chemo-mechanical constitutive law at the nanoscale from correlative four-dimensional scanning transmission electron microscopy and X-ray spectro-ptychography images. We demonstrated this approach on Li

Identifiants

pubmed: 35177785
doi: 10.1038/s41563-021-01191-0
pii: 10.1038/s41563-021-01191-0
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

547-554

Subventions

Organisme : DOE | LDRD | Lawrence Berkeley National Laboratory (Berkeley Lab)
ID : DE-AC02-05CH11231
Organisme : DOE | SC | Basic Energy Sciences (BES)
ID : DE-SC0010412
Organisme : DOE | SC | Basic Energy Sciences (BES)
ID : DE-AC02-05CH11231
Organisme : DOE | SC | Basic Energy Sciences (BES)
ID : DE-AC02-76SF00515

Informations de copyright

© 2022. The Author(s), under exclusive licence to Springer Nature Limited.

Références

Sheng, S. & Tu, Z. C. Constitutive relation for nonlinear response and universality of efficiency at maximum power for tight-coupling heat engines. Phys. Rev. E 91, 022136 (2015).
doi: 10.1103/PhysRevE.91.022136
Jackson, J. D. Classical Electrodynamics 3rd edn (Wiley, 1999).
Magnenet, V., Schiavi-Tritz, J., Huselstein, C. & Rahouadj, R. Constitutive equations for Ca
doi: 10.1016/j.jmbbm.2011.08.009
Jop, P., Forterre, Y. & Pouliquen, O. A constitutive law for dense granular flows. Nature 441, 727–730 (2006).
doi: 10.1038/nature04801
Fish, J., Wagner, G. J. & Keten, S. Mesoscopic and multiscale modelling in materials. Nat. Mater. 20, 774–786 (2021).
doi: 10.1038/s41563-020-00913-0
Vegard, L. Die konstitution der mischkristalle und die raumfüllung der atome. Z. Phys. 5, 17–26 (1921).
doi: 10.1007/BF01349680
Denton, A. R. & Ashcroft, N. W. Vegard’s law. Phys. Rev. A 43, 3161–3164 (1991).
doi: 10.1103/PhysRevA.43.3161
Tuller, H. L. & Bishop, S. R. Point defects in oxides: tailoring materials through defect engineering. Annu. Rev. Mater. Res. 41, 369–398 (2011).
doi: 10.1146/annurev-matsci-062910-100442
Koerver, R. et al. Chemo-mechanical expansion of lithium electrode materials – on the route to mechanically optimized all-solid-state batteries. Energy Environ. Sci. 11, 2142–2158 (2018).
doi: 10.1039/C8EE00907D
Xia, X. et al. Electrochemically reconfigurable architected materials. Nature 573, 205–213 (2019).
doi: 10.1038/s41586-019-1538-z
Bishop, S. R. et al. Electro-chemo-mechanics of Solids (Springer, 2017).
Woodford, W. H., Chiang, Y.-M. & Carter, W. C. “Electrochemical shock” of intercalation electrodes: a fracture mechanics analysis. J. Electrochem. Soc. 157, A1052–A1059 (2010).
doi: 10.1149/1.3464773
Cogswell, D. A. & Bazant, M. Z. Coherency strain and the kinetics of phase separation in LiFePO
doi: 10.1021/nn204177u
Christensen, J. & Newman, J. Stress generation and fracture in lithium insertion materials. J. Solid State Electrochem. 10, 293–319 (2006).
doi: 10.1007/s10008-006-0095-1
Baldi, A., Narayan, T. C., Koh, A. L. & Dionne, J. A. In situ detection of hydrogen-induced phase transitions in individual palladium nanocrystals. Nat. Mater. 13, 1143–1148 (2014).
doi: 10.1038/nmat4086
Wagemaker, M. et al. Dynamic solubility limits in nanosized olivine LiFePO
doi: 10.1021/ja2026213
Yamada, A. et al. Room-temperature miscibility gap in Li
doi: 10.1038/nmat1634
Meethong, N., Huang, H.-Y. S., Carter, W. C. & Chiang, Y.-M. Size-dependent lithium miscibility gap in nanoscale Li
doi: 10.1149/1.2710960
Stillinger, F. H. Exponential multiplicity of inherent structures. Phys. Rev. E 59, 48–51 (1999).
doi: 10.1103/PhysRevE.59.48
Shapiro, D. A. et al. Chemical composition mapping with nanometre resolution by soft X-ray microscopy. Nat. Photon. 8, 765–769 (2014).
doi: 10.1038/nphoton.2014.207
Ophus, C. Four-dimensional scanning transmission electron microscopy (4D-STEM): from scanning nanodiffraction to ptychography and beyond. Microsc. Microanal. 25, 563–582 (2019).
doi: 10.1017/S1431927619000497
Lim, J. et al. Origin and hysteresis of lithium compositional spatiodynamics within battery primary particles. Science 353, 566–571 (2016).
doi: 10.1126/science.aaf4914
Ulvestad, A. et al. Topological defect dynamics in operando battery nanoparticles. Science 348, 1344–1347 (2015).
doi: 10.1126/science.aaa1313
Liu, D. et al. Demonstration of a novel focusing small-angle neutron scattering instrument equipped with axisymmetric mirrors. Nat. Commun. 4, 2556 (2013).
doi: 10.1038/ncomms3556
Panova, O. et al. Diffraction imaging of nanocrystalline structures in organic semiconductor molecular thin films. Nat. Mater. 18, 860–865 (2019).
doi: 10.1038/s41563-019-0387-3
Xu, K., Huang, D. Z. & Darve, E. Learning constitutive relations using symmetric positive definite neural networks. J. Comput. Phys. 428, 110072 (2021).
doi: 10.1016/j.jcp.2020.110072
Kalinin, S. V., Sumpter, B. G. & Archibald, R. K. Big–deep–smart data in imaging for guiding materials design. Nat. Mater. 14, 973–980 (2015).
doi: 10.1038/nmat4395
Zhao, H., Braatz, R. D. & Bazant, M. Z. Image inversion and uncertainty quantification for constitutive laws of pattern formation. J. Comput. Phys. 436, 110279 (2021).
doi: 10.1016/j.jcp.2021.110279
Zhao, H., Storey, B. D., Braatz, R. D. & Bazant, M. Z. Learning the physics of pattern formation from images. Phys. Rev. Lett. 124, 60201 (2020).
doi: 10.1103/PhysRevLett.124.060201
Seemann, R., Herminghaus, S. & Jacobs, K. Dewetting patterns and molecular forces: a reconciliation. Phys. Rev. Lett. 86, 5534–5537 (2001).
doi: 10.1103/PhysRevLett.86.5534
Morozovska, A. N., Eliseev, E. A., Chen, D., Nelson, C. T. & Kalinin, S. V. Building a free-energy functional from atomically resolved imaging: atomic-scale phenomena in La-doped BiFeO
doi: 10.1103/PhysRevB.99.195440
Park, J. et al. Fictitious phase separation in Li layered oxides driven by electro-autocatalysis. Nat. Mater. 20, 991–999 (2021).
Nelson, C. T. et al. Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data. Nat. Commun. 11, 6361 (2020).
doi: 10.1038/s41467-020-19907-2
Rudy, S. H., Brunton, S. L., Proctor, J. L. & Kutz, J. N. Data-driven discovery of partial differential equations. Sci. Adv. 3, 1602614 (2017).
doi: 10.1126/sciadv.1602614
Tarantola, A. Inverse Problem Theory and Methods for Model Parameter Estimation (SIAM, 2005).
Tang, M., Carter, W. C. & Chiang, Y.-M. Electrochemically driven phase transitions in insertion electrodes for lithium-ion batteries: examples in lithium metal phosphate olivines. Annu. Rev. Mater. Res. 40, 501–529 (2010).
doi: 10.1146/annurev-matsci-070909-104435
Chen, G., Song, X. & Richardson, T. J. Electron microscopy study of the LiFePO
doi: 10.1149/1.2192695
Padhi, A. K., Nanjundaswamy, K. S. & Goodenough, J. B. Phospho-olivines as positive-electrode materials for rechargeable lithium batteries. J. Electrochem. Soc. 144, 1188–1194 (1997).
doi: 10.1149/1.1837571
Nadkarni, N. et al. Interplay of phase boundary anisotropy and electro-auto-catalytic surface reactions on the lithium intercalation dynamics in Li
doi: 10.1103/PhysRevMaterials.2.085406
Thibault, P. et al. High-resolution scanning X-ray diffraction microscopy. Science 321, 379–382 (2008).
doi: 10.1126/science.1158573
Savitzky, B. H. et al. py4DSTEM: A software package for four-dimensional scanning transmission electron microscopy data analysis. Microsc. Microanal. 27, 712–743 (2021).
doi: 10.1017/S1431927621000477
Borbély, A. & Groma, I. Variance method for the evaluation of particle size and dislocation density from X-ray Bragg peaks. Appl. Phys. Lett. 79, 1772–1774 (2001).
doi: 10.1063/1.1404134
Cheng, Y.-T. & Verbrugge, M. W. Diffusion-induced stress, interfacial charge transfer, and criteria for avoiding crack initiation of electrode particles. J. Electrochem. Soc. 157, A508–A516 (2010).
doi: 10.1149/1.3298892
Hughes, L. A. et al. Correlative analysis of structure and chemistry of Li
Li, Y. et al. Fluid-enhanced surface diffusion controls intraparticle phase transformations. Nat. Mater. 17, 915–922 (2018).
doi: 10.1038/s41563-018-0168-4
Kobayashi, S., Kuwabara, A., Fisher, C. A. J., Ukyo, Y. & Ikuhara, Y. Microscopic mechanism of biphasic interface relaxation in lithium iron phosphate after delithiation. Nat. Commun. 9, 2863 (2018).
doi: 10.1038/s41467-018-05241-1
Laffont, L. et al. Study of the LiFePO
doi: 10.1021/cm0617182
Tang, M., Belak, J. F. & Dorr, M. R. Anisotropic phase boundary morphology in nanoscale olivine electrode particles. J. Phys. Chem. C 115, 4922–4926 (2011).
doi: 10.1021/jp109628m
Mura, T. Micromechanics of Defects in Solids (Springer Science & Business Media, 2013).
Egerton, R. F. Physical Principles of Electron Microscopy (Springer, 2005).
Qin, X. et al. Hydrothermally synthesized LiFePO
doi: 10.1039/c2cp23433e
Chen, J. & Graetz, J. Study of antisite defects in hydrothermally prepared LiFePO
doi: 10.1021/am200141a
Li, Y. et al. Current-induced transition from particle-by-particle to concurrent intercalation in phase-separating battery electrodes. Nat. Mater. 13, 1149–1156 (2014).
doi: 10.1038/nmat4084
Evangelidis, G. D. & Psarakis, E. Z. Parametric image alignment using enhanced correlation coefficient maximization. IEEE Trans. Pattern Anal. Mach. Intell. 30, 1858–1865 (2008).
doi: 10.1109/TPAMI.2008.113
Farmand, M. et al. Near-edge X-ray refraction fine structure microscopy. Appl. Phys. Lett. 110, 063101 (2017).
doi: 10.1063/1.4975377

Auteurs

Haitao D Deng (HD)

Department of Materials Science and Engineering, Stanford University, Stanford, CA, USA.
Institute for Computational and Mathematical Engineering, Stanford University, Stanford, CA, USA.

Hongbo Zhao (H)

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.

Norman Jin (N)

Department of Materials Science and Engineering, Stanford University, Stanford, CA, USA.

Lauren Hughes (L)

National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

Benjamin H Savitzky (BH)

National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

Colin Ophus (C)

National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

Dimitrios Fraggedakis (D)

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.

András Borbély (A)

Centre SMS, Georges Friedel Laboratory (UMR 5307), Mines Saint-Etienne, Univ. Lyon, CNRS, Saint-Etienne, France.

Young-Sang Yu (YS)

Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
Department of Physics, Chungbuk National University, Cheongju, Republic of Korea.

Eder G Lomeli (EG)

Department of Materials Science and Engineering, Stanford University, Stanford, CA, USA.

Rui Yan (R)

Institute for Computational and Mathematical Engineering, Stanford University, Stanford, CA, USA.

Jueyi Liu (J)

Institute for Computational and Mathematical Engineering, Stanford University, Stanford, CA, USA.

David A Shapiro (DA)

Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

Wei Cai (W)

Department of Mechanical Engineering, Stanford University, Stanford, CA, USA.

Martin Z Bazant (MZ)

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
Department of Mathematics, Massachusetts Institute of Technology, Cambridge, MA, USA.

Andrew M Minor (AM)

National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. aminor@berkeley.edu.
Department of Materials Science and Engineering, University of California, Berkeley, CA, USA. aminor@berkeley.edu.

William C Chueh (WC)

Department of Materials Science and Engineering, Stanford University, Stanford, CA, USA. wchueh@stanford.edu.
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA, USA. wchueh@stanford.edu.

Classifications MeSH