Abstract
We develop a paradigm for developing local energy dissipation rate preserving (LEDRP) approximations to general gradient flow models driven by source terms. In driven gradient flow models, the deduced energy density transport equation possesses an indefinite source. Local energy-dissipation-rate preserving algorithms are devised to respect the mathematical structure of both the driven gradient flow model and its deduced energy density transport equation. The LEDRP algorithms are also global energy-dissipation-rate preserving under proper boundary conditions such as periodic boundary conditions. However, the contrary may not be true. We then apply the paradigm to a phase field model for growth of a graphene sheet to produce a set of LEDRP algorithms. Numerical refinement tests are conducted to confirm the convergence property of the new algorithms and simulations of graphene growth are demonstrated to benchmark against existing results in the literature.
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The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.
References
Allen, S.M., Cahn, J.W.: Ground state structures in ordered binary alloys with second neighbor interactions. Acta Metall. 20, 423 (1972)
Cahn, J.W., Hilliard, J.E.: Free energy of a nonuniform system. I. Interfacial free energy. J. Chem. Phys. 28(2), 258–267 (1958)
Doi, M., Edwards, S.F.: The Theory of Polymer Dynamics. Oxford University Press, Oxford (1986)
Heo, T.W., Colas, K.B., Motta, A.T., Chen, L.Q.: A phase-field model for hydride formation in polycrystalline metals: application to \(\delta \)-hydride in zirconium alloys. Acta Mater. 181, 262–277 (2019)
Doi, M.: Onsager’s variational principle in soft matter. J. Phys. Condens. Matter 23, 284118 (2011)
Yang, X., Forest, M.G., Wang, Q.: Near equilibrium dynamics and one-dimensional spatial-temporal structures of polar active liquid crystals. Chin. Phys. B 23, 118701 (2014)
Yang, X., Li, J., Forest, M.G., Wang, Q.: Hydrodynamic theories for flows of active liquid crystals and the generalized Onsager principle. Entropy 18, 202 (2016)
Wang, Q.: Generalized Onsager principle and its application. In: Frontiers and Progress of Current Soft Matter Research
Michely, T., Krug, J.: Islands, Mounds, and Atoms: Patterns and Processes in Crystal Growth Far from Equilibrium. Springer, Berlin (2004)
Zhuang, J., Zhao, W., Qiu, L., Xin, J., Dong, J., Ding, F.: Morphology evolution of graphene during chemical vapor deposition growth: a phase-field theory simulation. J. Phys. Chem. C 123, 9902–9908 (2019)
Mattevi, C., Kim, H., Chhowalla, M.: A review of chemical vapour deposition of graphene on copper. J. Mater. Chem. 21, 3324 (2011)
Hao, Y., Bharathi, M.S., Wang, L., Liu, Y., Chen, H., et al.: The role of surface oxygen in the growth of large single-crystal graphene on copper. Science 342, 720–723 (2013)
Wu, B., Geng, D., Xu, Z., Guo, Y., Huang, L., Xue, Y., Chen, J., Yu, G., Liu, Y.: Self-organized graphene crystal patterns. NPG Asia Mater. 5, e36 (2013)
Wu, B., Geng, D., Xu, Z., Guo, Y., Huang, L., Xue, Y., Chen, J., Yu, G., Liu, Y.: Phase-field modeling of two-dimensional crystal growth with anisotropic diffusion. Phys. Rev. E Stat. Nonlinear Soft Matter Phys. 88, 052409 (2013)
Shahil, K.M.F., Balandin, A.A.: Thermal properties of graphene and multilayer graphene: applications in thermal interface materials. Solid State Commun. 152(15), 1331–1340 (2012)
Avouris, P., Xia, F.: Graphene applications in electronics and photonics. Mrs Bull. 37(12), 1225 (2012)
Zhu, Y., Murali, S., Cai, W., Li, X., Suk, J.W., Potts, J.R., Ruoff, R.S.: Graphene and graphene oxide: synthesis, properties, and applications. Adv. Mater. 22(35), 3906–3924 (2010)
Jo, G., Choe, M., Lee, S., Park, W., Kahng, Y.H., Lee, T.: The application of graphene as electrodes in electrical and optical devices. Nanotechnology 23(11), 112001 (2012)
Li, X., Cai, W., An, J., Kim, S., Nah, J., Yang, D., Piner, R., Velamakanni, A., Jung, I., Tutuc, E., Banerjee, S.K., Colombo, L., Ruoff, R.S.: Large-area synthesis of high-quality and uniform graphene films on copper foils. Science 324, 1312–1314 (2009)
Song, J., Kam, F.Y., Png, R.Q., Seah, W.L., Zhuo, J.M., Lim, G.K., Ho, P.K.H., Chua, L.L.: A general method for transferring graphene onto soft surfaces. Nat. Nanotechnol. 8, 356–362 (2013)
Meca, E., Lowengrub, J., Kim, H., Mattevi, C., Shenoy, V.B.: Epitaxial graphene growth and shape dynamics on copper: phase- field modeling and experiments. Nano Lett. 13, 5692–5697 (2013)
Sun, L., Lin, L., Zhang, J., Wang, H., Peng, H., Liu, Z.: Visualizing fast growth of large single-crystalline graphene by tunable isotopic carbon source. Nano Res. 10, 355–363 (2016)
Zhang, Y., Zhang, L., Kim, P., Ge, M., Li, Z., Zhou, C.: Vapor trapping growth of single-crystalline graphene flowers: synthesis, morphology, and electronic properties. Nano Lett. 12, 2810–2816 (2012)
Wofford, J.M., Nie, S., McCarty, K.F., Bartelt, N.C., Dubon, O.D.: Graphene islands on cu foils: the interplay between shape, orientation, and defects. Nano Lett. 10, 4890–4896 (2010)
Rasool, H.I., Song, E.B., Mecklenburg, M., Regan, B.C., Wang, K.L., Weiller, B.H., Gimzewski, J.K.: Atomic-scale characterization of graphene grown on copper (100) single crystals. J. Am. Chem. Soc. 133, 12536–12543 (2011)
Wang, H., Wang, G., Bao, P., Yang, S., Zhu, W., Xie, X., Zhang, W.: Controllable synthesis of submillimeter single-crystal monolayer graphene domains on copper foils by suppressing nucleation. J. Am. Chem. Soc. 134, 3627–3630 (2012)
Yokoyama, E., Sekerka, R.F.: A numerical study of the combined effect of anisotropic surface tension and interface kinetics on pattern formation during the growth of two-dimensional crystals. J. Cryst. Growth 125, 389–403 (1992)
Elliott, C.M., Stuart, A.M.: The global dynamics of discrete semilinear parabolic equations. SIAM J. Numer. Anal. 30(6), 1622–1663 (1993)
Chen, W., Conde, S., Wang, C., Wang, X., Wise, S.: A linear energy stable scheme for a thin film model without slope selection. J. Sci. Comput. 52, 546–562 (2011)
Wang, C., Wise, S.M.: An energy stable and convergent finite-difference scheme for the modified phase field crystal equation. SIAM J. Numer. Anal. 49(3), 945–969 (2011)
Guan, Z., Lowengrub, J.S., Wang, C., Wise, S.M.: Second order convex splitting schemes for periodic nonlocal Cahn–Hilliard and Allen–Cahn equations. J. Comput. Phys. 277, 48–71 (2014)
Christlieb, A., Jones, J., Promislow, K., Wetton, B., Willoughby, M.: High accuracy solutions to energy gradient flows from material science models. J. Comput. Phys. 257, 193–215 (2014)
Shen, J., Yang, X.: Numerical approximations of Allen–Cahn and Cahn–Hilliard equations. Discrete Contin. Dyn. Syst 28(4), 1669–1691 (2010)
Guillén-González, F., Tierra, G.: On linear schemes for a Cahn–Hilliard diffuse interface model. J. Comput. Phys. 234, 140–171 (2013)
Yang, X., Ju, L.: Efficient linear schemes with unconditional energy stability for the phase field elastic bending energy model. Comput. Methods Appl. Mech. 315, 691–712 (2017)
Yang, X., Zhao, J., Wang, Q.: Numerical approximations for the molecular beam epitaxial growth model based on the invariant energy quadratization method. J. Comput. Phys. 333, 104–127 (2017)
Yang, X., Zhao, J., He, X.: Linear, second order and unconditionally energy stable schemes for the viscous Cahn–Hilliard equation with hyperbolic relaxation using the invariant energy quadratization method. J. Comput. Appl. Math. 343, 80–97 (2018)
Yang, X.: Numerical approximations for the Cahn–Hilliard phase field model of the binary fluid–surfactant system. J. Sci. Comput. 74(3), 1533–1553 (2018)
Zhao, X., Wang, Q.: A second order fully-discrete linear energy stable scheme for a binary compressible viscous fluid model. J. Comput. Phys. 395, 382–409 (2019)
Gong, Y., Zhao, J.: Energy-stable Runge–Kutta schemes for gradient flow models using the energy quadratization approach. Appl. Math. Lett. 94, 224–231 (2019)
Zhao, J., Yang, X., Gong, Y., Wang, Q.: A novel linear second order unconditionally energy stable scheme for a hydrodynamic Q-tensor model of liquid crystals. Comput. Method. Appl. Mech. 318, 803–825 (2017)
Li, J., Zhao, J., Wang, Q.: Energy and entropy preserving numerical approximations of thermodynamically consistent crystal growth models. J. Comput. Phys. 382, 202–220 (2019)
Zhao, J., Yang, X., Gong, Y., Zhao, X., Yang, X., Li, J., Wang, Q.: A general strategy for numerical approximations of non-equilibrium models-part I: thermodynamical systems. Int. J. Numer. Anal. Model. 15(6), 884–918 (2018)
Shen, J., Xu, J., Yang, J.: The scalar auxiliary variable (SAV) approach for gradient flows. J. Comput. Phys. 353, 407–416 (2018)
Shen, J., Xu, J.: Convergence and error analysis for the scalar auxiliary variable (SAV) schemes to gradient flows. SIAM J. Numer. Anal. 56(5), 2895–2912 (2018)
Zhao, Y., Li, J., Zhao, J., Wang, Q.: A linear energy and entropy-production-rate preserving scheme for thermodynamically consistent crystal growth models. Appl. Math. Lett. 98, 142–148 (2019)
Gong, Y., Zhao, J., Wang, Q.: Arbitrarily high-order unconditionally energy stable SAV schemes for gradient flow models. Comput. Phys. Commun. 249, 107033 (2020)
Hairer, E., Lubich, C., Wanner, G.: Geometric Numerical Integration: Structure-preserving Algorithms for Ordinary Differential Equations, vol. 31. Springer, Berlin (2006)
Hong, Q., Li, J., Wang, Q.: Supplementary variable method for structure-preserving approximations to partial differential equations with deduced equations. Appl. Math. Lett. 110, 106576 (2020)
Sun, S., Li, J., Zhao, J., Wang, Q.: Structure-preserving numerical approximations to thermodynamically consistent non-isothermal models of binary viscous fluid flows. J. Sci. Comput. 83, 50 (2020)
Cheng, Q., Liu, C., Shen, J.: A new Lagrange multiplier approach for gradient flows. Comput. Method Appl. Mech. 367, 113070 (2020)
Marsden, J.E., Patrick, G.W., Shkoller, S.: Multisymplectic geometry, variational integrators, and nonlinear PDEs. Commun. Math. Phys. 199, 351–395 (1998)
Bridges, T.J.L Multi-symplectic structures and wave propagation. In: Mathematical Proceedings of the Cambridge Philosophical Society, vol 121, pp 147–190. Cambridge University Press (1997)
Reich, S.: Multi-symplectic Runge–Kutta collocation methods for Hamiltonian wave equations. J. Comput. Phys. 157, 473–499 (2000)
Furihata, D.: Finite difference schemes for \(\frac{\partial u}{\partial t} = (\frac{\partial }{\partial x})^{\alpha }\frac{\delta G}{\delta u}\) that inherit energy conservation or dissipation property. J. Comput. Phys. 156, 181–205 (1999)
Celledoni, E., Grimm, V., McLachlan, R.I., McLaren, D.I., O’Neale, D., Owren, B., Quispel, G.R.W.: Preserving energy resp. dissipation in numerical PDEs using the “Average Vector Field” method. J. Comput. Phys. 231, 6770–6789 (2012)
Brugnano, L., Iavernaro, F., Trigiante, D.: Hamiltonian boundary value methods (Energy preserving discrete line integral methods). J. Numer. Anal. Ind. Appl. Math. 5, 17–37 (2010)
Wang, Y., Wang, B., Qin, M.: Local structure-preserving algorithms for partial differential equations. Sci. China Ser. A Math. 51, 2115–2136 (2008)
Cai, J., Wang, Y., Liang, H.: Local energy-preserving and momentum-preserving algorithms for coupled nonlinear Schrödinger system. J. Comput. Phys. 239, 30–50 (2013)
Cai, J., Wang, Y.: Local structure-preserving algorithms for the “good” equation. J. Comput. Phys. 239, 72–89 (2013)
Gong, Y., Cai, J., Wang, Y.: Some new structure-preserving algorithms for general multi-symplectic formulations of Hamiltonian PDEs. J. Comput. Phys. 279, 80–102 (2014)
Cai, J., Wang, Y., Jiang, C.: Local structure-preserving algorithms for general multi-symplectic Hamiltonian PDEs. Comput. Phys. Comm. 235, 210–220 (2019)
Mu, Z., Gong, Y., Cai, W., Wang, Y.: Efficient local energy dissipation preserving algorithms for the Cahn–Hilliard equation. J. Comput. Phys. 374, 654–667 (2018)
Lu, L., Wang, Q., Song, Y., Wang, Y.: Local structure-preserving algorithms for the molecular beam epitaxy model with slope selection. Discrete Contin. Dyn. B 26, 4745–4765 (2021)
Acknowledgements
This work is supported by the National Natural Science Foundation of China (Grant Nos. 11771213, 61872422), the National Key Research and Development Project of China (Grant No. 2018YFC1504205), the Major Projects of Natural Sciences of University in Jiangsu Province of China (Grant No. 18KJA1100 03). Qi Wang’s work is partially supported by National Science Foundation (award DMS-1815921, DMS-1954532 and OIA-1655740), DOE DE-SC0020272 award and a GEAR award from SC EPSCoR/IDeA Program.
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Appendices
Appendix A: Proof of Some Theorems in Sect. 2
a. Proof for Theorem 2.1: Multiplying \(\mu \) and \(\phi _t\) on both sides of the first equation and the second equation of (2.8), respectively, we obtain
Combining the two equations in (6.1), we have
Applying Lemma 2.1 and substituting all the terms on the right hand of (6.2), we arrive at
Meanwhile, the time derivative of energy density (2.2) is given by
Inserting (6.4) into (6.3), we complete the proof.
b. Proof for Theorem 2.2: Multiplying \(\mu \) and \(\phi _t\) on both sides of the first equation and the second equation in (2.15), respectively, we have
Using the Leibnitz rule repeatedly, we obtain
It follows from the definition of the energy density (2.2)
substituting (6.7) into (6.6), we complete the proof.
c. Proof for Theorem 2.3: Using Lemma 2.3m times, we have
It follows from the definition of the energy density, \(E^n\), (2.18),
Applying (6.9), we complete the proof.
d. Proof for Theorem 2.4: With the aid of Lemma 2.4, we arrive at the conclusion readily.
e. Proof for Theorem 2.5:
It follows from the definition of energy density, \(E^n\), (2.34)
With the aid of Lemma 2.5, we complete the proof.
f. Proof for Theorem 2.6: Multiply \(\mu ,\phi _t,q\) on both sides of the three equations in (2.46), respectively,
With Lemma 2.6, we derive from (6.11)
Meanwhile, the time derivative of energy density E, (2.45), is given by
Inserting (6.13) into (6.12), we arrive at the conclusion.
Appendix B: LEDRP Algorithms in Sect. 2.2.3
Here we list the three LEDRP algorithms based on the energy quadratization technique presented in Sect. 2.2.3. We present the first algorithm based on the energy quadratization method next. Eliminating the intermediate variables in system (2.54)–(2.56), we arrive at the first LEDRP algorithm based on the EQ method as follows.
Algorithm 4
(EQ-LEDRP-I)
The transport equation for the discrete energy density in Algorithm 4 is given below.
Theorem 6.1
Model (2.54)–(2.56) satisfies the following discrete LEDL
with discrete energy density \(E^n\) defined in (2.53).
Proof
We note that the time derivative of discrete energy density (2.53) is given by
Analogous to the proof of Theorem 2.3, we can easily arrive at the conclusion. \(\square \)
Then we present second LEDRP algorithm. Eliminating the intermediate variables, system (2.58)–(2.60) can be written into the following two-equation system.
Algorithm 5
(EQ-LEDRP-II)
The discrete energy density in Algorithm 5 obeys a transport equation given in the following theorem.
Theorem 6.2
Model (2.58)–(2.60) satisfies the following discrete local energy density transport equation
with discrete energy density \(E^n\) defined in (2.57).
Analogously, we obtain the third LEDRP algorithm the same way.
Algorithm 6
(EQ-LEDRP-III)
Algorithm 6 has a discrete transport equation for the discrete energy density.
Theorem 6.3
Model (2.62)–(2.64) satisfies the following discrete energy density transport equation
with \(E^n\) the discrete energy density defined by (2.61).
Proof
We again omit the proof here. \(\square \)
Appendix C: LEDRP Algorithms for Driven Gradient Flows
We list the algorithms and the corresponding discrete energy density transport equations for the driven gradient flow system in the following.
Algorithm 7
(LEDRP-I for driven gradient flows) Given the free energy density in (2.18), the intermediate variables (2.19)–(2.20), the discrete system reads as follows
Next we state the local energy dissipation rate property for Algorithm 7 as follows.
Theorem 6.4
Model (2.19)–(2.20), (6.15) has the following discrete energy density transport equation
with E the discrete energy density defined by (2.18).
Algorithm 8
(LEDRP-II for driven gradient flows) Given the free energy density (2.28), the intermediate variables (2.29)–(2.30), the discrete gradient flow system reads as follows
Theorem 6.5
Model (2.29)–(2.30), (6.16) has the following discrete energy density transport equation
with E the discrete energy density defined by (2.28).
Algorithm 9
(LEDRP-III for driven gradient flows) Given the free energy density in (2.34), the intermediate variables (2.35)–(2.36), the discrete gradient flow system reads as follows
Theorem 6.6
Model (2.35)–(2.36), (6.17) has the following energy density transport equation
with E the discrete energy density defined by (2.34).
In the following, we list the algorithms and the discrete energy density transport equation for the driven gradient flow system based on the EQ technique.
Algorithm 10
(EQ-LEDRP-I for driven gradient flows) Given the free energy density in (2.53) and intermediate variables (2.54)–(2.55), we discritize driven gradient flow (3.5) as follows
Theorem 6.7
System (6.18) admits the following discrete energy density transport equation
Algorithm 11
(EQ-LEDRP-II for driven gradient flows) Given the discrete energy density in (2.57), and intermediate variables (2.58)–(2.59), we discretize driven gradient flow (3.5) as follows
Theorem 6.8
Model (6.19) satisfies the following discrete energy density transport equation
with discrete energy density \(E^n\) defined in (2.57).
Algorithm 12
(EQ-LEDRP-III for driven gradient flows) Given the discrete energy density in (2.61), and intermediate variables (2.62)–(2.63), we discretize system (3.5) as follows
Theorem 6.9
Model (6.20) satisfies the following discrete energy density transport equation
with \(E^n\) the discrete energy density defined by (2.61).
Appendix D: Proof of Some Theorems in Sect. 4
a. Proof for Theorem 4.1: Multiplying \(\varvec{\mu }\) and \({\mathbf {u}}_t\) on both sides of the first and the second equation in (4.9), we have
Using derivative rule, we arrive at
from the definition of the local free energy, (4.13), we have
Combing the results, we complete the proof.
b. Proof of Theorem 4.2: The proof is similar to that of Theorem 4.1 and is thus omitted.
c. Proof of Theorem 4.3: Multiplying \(A_t \varvec{\mu }^n\) and \(\delta _t^+ {\mathbf {u}}^n\) on both sides of the second and third line in (4.28), respectively, we have
Inserting the first and second equation which are in the first line of (4.28) into (6.24), we obtain
With the aid of Lemma 2.3, we have
Inserting the last two equations of (4.28) into the time derivative of local energy (4.27), we arrive at
Combining all the results, we complete the proof.
d. Proof of Theorem 4.4: We multiply \(A_t \varvec{\mu }^n\) and \(\delta _t^+ {\mathbf {u}}^n\) on both sides of the second and third equation in (4.34), respectively, we have
Inserting the first and second equation which are in the first line of (4.34) into (6.28), we have
With the aid of Lemma 2.4, we have
Inserting the last two equations of (4.34) into the time derivative of energy density (4.33), we arrive at
Inserting (6.31) into (6.30), we complete the proof.
e. Proof of Theorem 4.5: Multiplying \(A_tA_xA_y\varvec{\mu }^n\), \(\delta _t^+A_xA_y{\mathbf {u}}^n\) on both sides of the second and third equation in(4.39), we obtain
Combing the two equations, we have
with the aid of Lemma 4.1, the term \(- {\overline{\nabla }}_h\cdot A_t\varvec{H}^n\cdot \delta _t^+A_xA_y{\mathbf {u}}^n\) can be transformed into
Then, we have
Inserting the last two equations of (4.39) into (4.38) arrives at
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Lu, L., Wang, Q., Song, Y. et al. Local Energy Dissipation Rate Preserving Approximations to Driven Gradient Flows with Applications to Graphene Growth. J Sci Comput 90, 6 (2022). https://doi.org/10.1007/s10915-021-01676-9
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DOI: https://doi.org/10.1007/s10915-021-01676-9