journal article·2021-07-14

Mobility inference of the Cahn–Hilliard equation from a model experiment

Zirui Mao, Michael J. Demkowicz

Journal of Materials Research· Volume 36· Issue 13
Publisher page

Abstract

A challenge in phase field modeling of phase-separating binary systems using the Cahn–Hilliard equation (CHE) is the determination of the mobility coefficient, which controls the kinetics of order parameter evolution. This work presents numerical simulations to assess the feasibility of determining mobility in the CHE from a notional, model experiment. The qualitative behavior of these simulations differentiates between a mobility that is uniform throughout the system and one that is restricted only to phase interfaces. Moreover, quantitative analysis of the proposed model experiment permits inference of the product of mobility and the coefficient of the uniform-free energy term as well the characteristic length of the CHE. If the free energy coefficient is determined by other means (e.g., form thermodynamic or atomistic models), then the mobility may be calculated, as well.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Solidification and crystal growth phenomena · nanoparticles nucleation surface interactions · Block Copolymer Self-Assembly

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (52)

Show source-provided references
1. T.E. Mitchell, Y.C. Lu, A.J. Griffin Jr., M. Nastasi, H. Kung, Structure and mechanical properties of copper/niobium multilayers. J. Am. Ceram. Soc. 80(7), 1673–1676 (1997). https://doi.org/10.1111/j.1151-2916.1997.tb03037.x10.1111/j.1151-2916.1997.tb03037.x ↗
2. J.S. Carpenter, S.C. Vogel, J.E. Ledonne, D.L. Hammon, I.J. Beyerlein, N.A. Mara, Bulk texture evolution of Cu-Nb nanolamellar composites during accumulative roll bonding. Acta Mater. 60(4), 1576–1586 (2012). https://doi.org/10.1016/j.actamat.2011.11.04510.1016/j.actamat.2011.11.045 ↗
3. S. Zghal, M.J. Hÿtch, J.P. Chevalier, R. Twesten, F. Wu, P. Bellon, Electron microscopy nanoscale characterization of ball-milled Cu-Ag powders. Part I: solid solution synthesized by cryo-milling. Acta Mater. 50(19), 4695–4709 (2002). https://doi.org/10.1016/S1359-6454(02)00285-910.1016/S1359-6454(02)00285-9 ↗
4. M. Wang, R.S. Averback, P. Bellon, S. Dillon, Chemical mixing and self-organization of Nb precipitates in Cu during severe plastic deformation. Acta Mater. 62(1), 276–285 (2014). https://doi.org/10.1016/j.actamat.2013.10.00910.1016/j.actamat.2013.10.009 ↗
5. B. Derby, Y. Cui, J. Baldwin, R. Arróyave, M.J. Demkowicz, A. Misra, Processing of novel pseudomorphic Cu–Mo hierarchies in thin films. Mater. Res. Lett. 7(1), 1–11 (2019). https://doi.org/10.1080/21663831.2018.154623710.1080/21663831.2018.1546237 ↗
6. A. Misra, R.G. Hoagland, Effects of elevated temperature annealing on the structure and hardness of copper/niobium nanolayered films. J. Mater. Res. 20(8), 2046–2054 (2005). https://doi.org/10.1557/JMR.2005.025010.1557/JMR.2005.0250 ↗
7. S. Zheng, J.S. Carpenter, J. Wang, N.A. Mara, I.J. Beyerlein, An interface facet driven Rayleigh instability in high-aspect-ratio bimetallic nanolayered composites. Appl. Phys. Lett. 105(11), 111901 (2014). https://doi.org/10.1063/1.489556010.1063/1.4895560 ↗
8. S. Zghal, R. Twesten, F. Wu, P. Bellon, Electron microscopy nanoscale characterization of ball milled Cu-Ag powders. Part II: Nanocomposites synthesized by elevated temperature milling or annealing. Acta Mater. 50(19), 4711–4726 (2002). https://doi.org/10.1016/S1359-6454(02)00286-010.1016/S1359-6454(02)00286-0 ↗
9. F.T.N. Vüllers, R. Spolenak, From solid solutions to fully phase separated interpenetrating networks in sputter deposited ‘immiscible’ W-Cu thin films. Acta Mater. 99, 213–227 (2015). https://doi.org/10.1016/j.actamat.2015.07.05010.1016/j.actamat.2015.07.050 ↗
10. B. Derby, Y. Cui, J.K. Baldwin, A. Misra, Effects of substrate temperature and deposition rate on the phase separated morphology of co-sputtered, Cu-Mo thin films. Thin Solid Films 647, 50–56 (2018). https://doi.org/10.1016/j.tsf.2017.12.01310.1016/j.tsf.2017.12.013 ↗
11. J.W. Cahn, J.E. Hilliard, Free energy of a nonuniform system. I. Interfacial free energy. J. Chem. Phys. 28(2), 258–267 (1958). https://doi.org/10.1063/1.174410210.1063/1.1744102 ↗
12. L.-Q. Chen, Phase-field models for microstructure evolution. Annu. Rev. Mater. Res. 32(1), 113–140 (2002). https://doi.org/10.1146/annurev.matsci.32.112001.13204110.1146/annurev.matsci.32.112001.132041 ↗
13. K. Ankit, B. Derby, R. Raghavan, A. Misra, M.J. Demkowicz, 3-D phase-field simulations of self-organized composite morphologies in physical vapor deposited phase-separating binary alloys. J. Appl. Phys. 126(7), 075306 (2019). https://doi.org/10.1063/1.511041010.1063/1.5110410 ↗
14. Y. Lu, C. Wang, Y. Gao, R. Shi, X. Liu, Y. Wang, Microstructure map for self-organized phase separation during film deposition. Phys. Rev. Lett. 109(8), 086101 (2012). https://doi.org/10.1103/PhysRevLett.109.08610110.1103/PhysRevLett.109.086101 ↗
15. J.D. Gunton, R. Toral, A. Chakrabarti, Numerical studies of phase separation in models of binary alloys and polymer blends. Phys. Scr. 33, 12–19 (1990)10.1088/0031-8949/1990/T33/003 ↗
16. R. Kenzler et al., Phase separation in confined geometries: solving the Cahn–-Hilliard equation with generic boundary conditions. Comput. Phys. Commun. 133(2–3), 139–157 (2001). https://doi.org/10.1016/S0010-4655(00)00159-410.1016/S0010-4655(00)00159-4 ↗
17. D. Anders, K. Weinberg, Numerical simulation of diffusion induced phase separation and coarsening in binary alloys. Comput. Mater. Sci. 50(4), 1359–1364 (2011). https://doi.org/10.1016/j.commatsci.2010.03.03010.1016/j.commatsci.2010.03.030 ↗
18. D. Lu, M.S. Osman, M.M.A. Khater, R.A.M. Attia, D. Baleanu, Analytical and numerical simulations for the kinetics of phase separation in iron (Fe–Cr–X (X=Mo, Cu)) based on ternary alloys. Phys. A Stat. Mech. Appl. 537, 122634 (2020). https://doi.org/10.1016/j.physa.2019.12263410.1016/j.physa.2019.122634 ↗
19. Y.W. Cui, K. Oikawa, R. Kainuma, K. Ishida, Study of diffusion mobility of Al-Zn solid solution. J. Phase Equilib. Diffus. 27, 333–342 (2006). https://doi.org/10.1361/154770306X11626110.1361/154770306X116261 ↗
20. Y. Liu, L. Zhang, D. Yu, Diffusion mobilities in fcc Cu-Au and fcc Cu-Pt alloys. J. Phase Equilib. Diffus. 30(2), 136–145 (2009). https://doi.org/10.1007/s11669-009-9469-210.1007/s11669-009-9469-2 ↗
21. Y. Liu, Z. Long, Y. Du, G. Sheng, J. Wang, L. Zhang, Diffusion characteristics and atomic mobilities for bcc refractory Mo-Ta, Mo-W, and Mo-Nb alloys. Calphad Comput. Coupling Phase Diagrams Thermochem. 36, 110–117 (2012). https://doi.org/10.1016/j.calphad.2011.12.00410.1016/j.calphad.2011.12.004 ↗
22. J.L. Wang et al., Computational study of mobilities and diffusion in Ti-Sn Alloy. J. Phase Equilib. Diffus. 36(3), 248–253 (2015). https://doi.org/10.1007/s11669-015-0377-310.1007/s11669-015-0377-3 ↗
23. Y. Liu, D. Liang, Y. Du, L. Zhang, D. Yu, Mobilities and diffusivities in fcc Co-X (X=Ag, Au, Cu, Pd and Pt) alloys. Calphad Comput. Coupling Phase Diagrams Thermochem. 33(4), 695–703 (2009). https://doi.org/10.1016/j.calphad.2009.09.00110.1016/j.calphad.2009.09.001 ↗
24. Y. Liu, J. Wang, Y. Du, L. Zhang, D. Liang, Mobilities and diffusivities in fcc Fe-X (X = Ag, Au, Cu, Pd and Pt) alloys. Calphad Comput. Coupling Phase Diagrams Thermochem. 34(3), 253–262 (2010). https://doi.org/10.1016/j.calphad.2010.04.00210.1016/j.calphad.2010.04.002 ↗
25. C.P. Wang, L.N. Yan, J.J. Han, X.J. Liu, Diffusion mobilities in the fcc Ag-Cu and Ag-Pd alloys. Calphad Comput. Coupling Phase Diagrams Thermochem. 37, 57–64 (2012). https://doi.org/10.1016/j.calphad.2012.01.00110.1016/j.calphad.2012.01.001 ↗
26. C. Li, S. Huang, Y. Liu, Simulation of atomic mobilities, interdiffusivities and diffusional evolution in fcc Ni-Cu-Ti alloys. J. Alloys Compd. 780, 293–298 (2019). https://doi.org/10.1016/j.jallcom.2018.10.25110.1016/j.jallcom.2018.10.251 ↗
27. K. Kolluri, M.J. Demkowicz, Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface. Phys. Rev. B Condens. Matter Mater. Phys 85(20), 205416 (2012). https://doi.org/10.1103/PhysRevB.85.20541610.1103/PhysRevB.85.205416 ↗
28. M.M. Tavakoli, R. Tavakoli, P. Davami, H. Aashuri, A quantitative approach to study solid state phase coarsening in solder alloys using combined phase-field modeling and experimental observation. J. Comput. Electron. 13(2), 425–431 (2014). https://doi.org/10.1007/s10825-013-0551-y10.1007/s10825-013-0551-y ↗
29. H. Zhao, B.D. Storey, R.D. Braatz, M.Z. Bazant, Learning the Physics of Pattern Formation from Images. Phys. Rev. Lett. 124(6), 060201 (2020). https://doi.org/10.1103/PhysRevLett.124.06020110.1103/PhysRevLett.124.060201 ↗
30. A.L. Cottrill, R. Goulet, F. Fremy, J. Meulemans, M.R. Sheldon, M.Z. Bazant, Simultaneous inversion of optical and infra-red image data to determine thermo-mechanical properties of thermally conductive solid materials. Int. J. Heat Mass Transf. 163, 120445 (2020). https://doi.org/10.1016/j.ijheatmasstransfer.2020.12044510.1016/j.ijheatmasstransfer.2020.120445 ↗
31. S. Hulikal, C.-H. Chen, E. Chason, A. Bower, Experimental calibration of a Cahn–Hilliard phase-field model for phase transformations in Li–Sn electrodes. J. Electrochem. Soc. 163(13), A2647–A2659 (2016). https://doi.org/10.1149/2.0701613jes10.1149/2.0701613jes ↗
32. J.W. Cahn, C.M. Elliott, A. Novick-Cohen, The Cahn–Hilliard equation with a concentration dependent mobility: motion by minus the Laplacian of the mean curvature. Eur. J. Appl. Math. 7(3), 287–301 (1996). https://doi.org/10.1017/s095679250000236910.1017/s0956792500002369 ↗
33. J. Plateau, Statique expérimentale et théorique des Liquides soumis aux seules Forces moléculaires, in Experimental and Theoretical Statics of Liquids Subject to Only Molecular Forces, vol. 2 (Gauthier-Villars, Paris, 1873), p. 261
34. L. Rayleigh, On the instability of jets. Proc. Lond. Math. Soc. s1–10(1), 4–13 (1878). https://doi.org/10.1112/plms/s1-10.1.410.1112/plms/s1-10.1.4 ↗
35. G. Sheng, Coarsening kinetics of a two phase mixture with highly disparate diffusion mobility. Commun. Comput. Phys. 8(2), 249–264 (2010). https://doi.org/10.4208/cicp.160709.041109a10.4208/cicp.160709.041109a ↗
36. J. Zhu, L.Q. Chen, J. Shen, V. Tikare, Coarsening kinetics from a variable-mobility Cahn-Hilliard equation: application of a semi-implicit Fourier spectral method. Phys. Rev. E Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top. 60(4), 3564–3572 (1999). https://doi.org/10.1103/PhysRevE.60.356410.1103/PhysRevE.60.3564 ↗
37. S. Puri, A.J. Bray, J.L. Lebowitz, Phase-separation kinetics in a model with order-parameter-dependent mobility. Phys. Rev. E Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top. 56(1), 758–765 (1997). https://doi.org/10.1103/PhysRevE.56.75810.1103/PhysRevE.56.758 ↗
38. L. Guangjin, X. Wenjun, L. Lanzhou, L. Jianxue, Phase separation dynamics in binary systems containing mobile particles with variable Brownian motion. Pramana J. Phys. 91(4), 55 (2018). https://doi.org/10.1007/s12043-018-1625-y10.1007/s12043-018-1625-y ↗
39. A.A. Sonin, The Physical Basis of Dimensional Analysis, 2nd edn. (MIT, Cambridge, 2001)
40. J. Bertrand, Sur l’homogénéité dans les formules de physique. Comptes Rendus 86(15), 916–920 (1878)
41. P.G.K. Amos, A. Bhattacharya, B. Nestler, K. Ankit, Mechanisms of pearlite spheroidization: insights from 3D phase-field simulations. Acta Mater. 161, 400–411 (2018). https://doi.org/10.1016/j.actamat.2018.09.04310.1016/j.actamat.2018.09.043 ↗
42. Y.C. Li, R.P. Shi, C.P. Wang, X.J. Liu, Y. Wang, Predicting microstructures in polymer blends under two-step quench in two-dimensional space. Phys. Rev. E Phys. Stat. Nonlinear Soft Matter Phys. 83(4), 041502 (2011). https://doi.org/10.1103/PhysRevE.83.04150210.1103/PhysRevE.83.041502 ↗
43. I.J. Beyerlein, J.R. Mayeur, S. Zheng, N.A. Mara, J. Wang, A. Misra, Emergence of stable interfaces under extreme plastic deformation. Proc. Natl Acad. Sci. U. S. A. 111(12), 4386–4390 (2014). https://doi.org/10.1073/pnas.131943611110.1073/pnas.1319436111 ↗
44. M.J. Demkowicz, L. Thilly, Structure, shear resistance and interaction with point defects of interfaces in Cu-Nb nanocomposites synthesized by severe plastic deformation. Acta Mater. 59(20), 7744–7756 (2011). https://doi.org/10.1016/j.actamat.2011.09.00410.1016/j.actamat.2011.09.004 ↗
45. J.W. Cahn, Critical point wetting. J. Chem. Phys. 66(8), 3667–3672 (1977). https://doi.org/10.1063/1.43440210.1063/1.434402 ↗
46. L. Kaufman, Coupled phase diagrams and thermochemical data for transition metal binary systems-III. Calphad 2(2), 117–146 (1978). https://doi.org/10.1016/0364-5916(78)90031-710.1016/0364-5916(78)90031-7 ↗
47. D. Chen, N. Li, D. Yuryev, J.K. Baldwin, Y. Wang, M.J. Demkowicz, Self-organization of helium precipitates into elongated channels within metal nanolayers. Sci. Adv. 3(11), eaao2710 (2017). https://doi.org/10.1126/sciadv.aao271010.1126/sciadv.aao2710 ↗
48. I. McCue, S. Xiang, K. Xie, M.J. Demkowicz, The effect of microstructure morphology on indentation response of Ta/Ti nanocomposite thin films. Metall. Mater. Trans. A Phys. Metall. Mater. Sci. 51(11), 5677–5690 (2020). https://doi.org/10.1007/s11661-020-05969-w10.1007/s11661-020-05969-w ↗
49. D.A. Shapiro et al., Chemical composition mapping with nanometre resolution by soft X-ray microscopy. Nat. Photonics 8(10), 765–769 (2014). https://doi.org/10.1038/nphoton.2014.20710.1038/nphoton.2014.207 ↗
50. “Propagation of Error.” [Online]. https://chem.libretexts.org/@go/page/353. Accessed 05 May 2021
51. C.J. Permann et al., MOOSE: enabling massively parallel multiphysics simulation. SoftwareX (2019). https://doi.org/10.1016/j.softx.2020.10043010.1016/j.softx.2020.100430 ↗
52. A. Mjaavatten, Curvature of a 2D or 3D curve. MATLAB Central File Exchange. https://www.mathworks.com/matlabcentral/fileexchange/69452-curvature-of-a-2d-or-3d-curve. Retrieved 1 July 2020