For a general class of atomistic-to-continuum coupling methods, coupling multi-body interatomic potentials with a P1-finite element discretisation of Cauchy-Born nonlinear elasticity, this paper adresses the question whether patch test consistency (or, absence of ghost forces) implies a first-order error estimate. In two dimensions it is shown that this is indeed true under the following additional technical assumptions: (i) an energy consistency condition, (ii) locality of the interface correction, (iii) volumetric scaling of the interface correction, and (iv) connectedness of the atomistic region. The extent to which these assumptions are necessary is discussed in detail.
Mots clés : atomistic models, atomistic-to-continuum coupling, quasicontinuum method, coarse graining, ghost forces, patch test, consistency
@article{M2AN_2012__46_6_1275_0, author = {Ortner, Christoph}, title = {The role of the patch test in {2D} atomistic-to-continuum coupling methods}, journal = {ESAIM: Mathematical Modelling and Numerical Analysis }, pages = {1275--1319}, publisher = {EDP-Sciences}, volume = {46}, number = {6}, year = {2012}, doi = {10.1051/m2an/2012005}, mrnumber = {2996328}, zbl = {1269.82063}, language = {en}, url = {http://www.numdam.org/articles/10.1051/m2an/2012005/} }
TY - JOUR AU - Ortner, Christoph TI - The role of the patch test in 2D atomistic-to-continuum coupling methods JO - ESAIM: Mathematical Modelling and Numerical Analysis PY - 2012 SP - 1275 EP - 1319 VL - 46 IS - 6 PB - EDP-Sciences UR - http://www.numdam.org/articles/10.1051/m2an/2012005/ DO - 10.1051/m2an/2012005 LA - en ID - M2AN_2012__46_6_1275_0 ER -
%0 Journal Article %A Ortner, Christoph %T The role of the patch test in 2D atomistic-to-continuum coupling methods %J ESAIM: Mathematical Modelling and Numerical Analysis %D 2012 %P 1275-1319 %V 46 %N 6 %I EDP-Sciences %U http://www.numdam.org/articles/10.1051/m2an/2012005/ %R 10.1051/m2an/2012005 %G en %F M2AN_2012__46_6_1275_0
Ortner, Christoph. The role of the patch test in 2D atomistic-to-continuum coupling methods. ESAIM: Mathematical Modelling and Numerical Analysis , Tome 46 (2012) no. 6, pp. 1275-1319. doi : 10.1051/m2an/2012005. http://www.numdam.org/articles/10.1051/m2an/2012005/
[1] Homogenization-based analysis of quasicontinuum method for complex crystals. arXiv:1006.0378.
, and ,[2] A unified interpretation of stress in molecular systems. J. Elasticity 100 (2010) 63-143. | MR | Zbl
and ,[3] A general integral representation result for continuum limits of discrete energies with superlinear growth. SIAM J. Math. Anal. 36 (2004) 1-37 (electronic). | MR | Zbl
and ,[4] A uniformly accurate finite element method for the Reissner-Mindlin plate. SIAM J. Numer. Anal. 26 (1989) 1276-1290. | MR | Zbl
and ,[5] On atomistic-to-continuum coupling by blending. Multiscale Model. Simul. 7 (2008) 381-406. | MR | Zbl
, , , and ,[6] Triangle elements in plate bending : conforming and nonconforming solutions, in Proc. Conf. Matrix Meth. Struc. Mech. Wright Patterson AFB, Ohio (1966).
, , and ,[7] Nonlinear finite elements for continua and structures. John Wiley & Sons Ltd., Chichester (2000). | MR | Zbl
, and ,[8] The finite element method for elliptic problems. Classics in Appl. Math. Society for Industrial and Applied Mathematics (SIAM), Philadelphia, PA 40 (2002). Reprint of the 1978 original [North-Holland, Amsterdam; MR0520174 (58 #25001)]. | MR | Zbl
,[9] There is no pointwise consistent quasicontinuum energy. arXiv:1109.1897. | MR
,[10] Analysis of a force-based quasicontinuum approximation. ESAIM : M2AN 42 (2008) 113-139. | Numdam | MR | Zbl
and ,[11] An analysis of the effect of ghost force oscillation on quasicontinuum error. ESAIM : M2AN 43 (2009) 591-604. | Numdam | MR | Zbl
and ,[12] An optimal order error analysis of the one-dimensional quasicontinuum approximation. SIAM J. Numer. Anal. 47 (2009) 2455-2475. | MR | Zbl
and ,[13] A multilattice quasicontinuum for phase transforming materials : cascading cauchy born kinematics. J. Computer-Aided Mater. Design 14 (2007) 219-237.
, , and ,[14] Accuracy of quasicontinuum approximations near instabilities. J. Mech. Phys. Solids 58 (2010) 1741-1757. | MR | Zbl
, and ,[15] Stability, instability, and error of the force-based quasicontinuum approximation. Arch. Rational Mech. Anal. 197 (2010) 179-202. | MR | Zbl
, and ,[16] W. E and P. Ming, Analysis of the local quasicontinuum method, in Frontiers and prospects of contemporary applied mathematics. Ser. Contemp. Appl. Math. CAM 6 (2005) 18-32. | MR | Zbl
[17] W. E and P. Ming, Cauchy-Born rule and the stability of crystalline solids : static problems. Arch. Rational Mech. Anal. 183 (2007) 241-297. | MR | Zbl
[18] W. E, J. Lu and J.Z. Yang, Uniform accuracy of the quasicontinuum method. Phys. Rev. B 74 (2006) 214115.
[19] A variational formulation of the quasicontinuum method based on energy sampling in clusters. J. Mech. Phys. Solids 57 (2009) 87-108. | MR | Zbl
and ,[20] Interatomic Forces in Condensed Matter. Oxford Series on Materials Modelling 1 (2003).
,[21] Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force. Comput. Methods Appl. Mech. Eng. 196 (2007) 4548-4560. | MR | Zbl
, , , , , , and ,[22] A quadrature-rule type approximation to the quasi-continuum method. Multiscale Model. Simul. 8 (2009/2010) 571-590. | MR | Zbl
and ,[23] A field theoretical approach to the quasi-continuum method. J. Mech. Phys. Solids 59 (2011) 1506-1535. | MR | Zbl
and ,[24] Coupled atomistic-continuum simulations using arbitrary overlapping domains. J. Comput. Phys. 213 (2006) 86-116. | MR | Zbl
and ,[25] An analysis of the quasicontinuum method. J. Mech. Phys. Solids 49 (2001) 1899-1923. | Zbl
and ,[26] A new method for coupled elastic-atomistic modelling, in Atomistic Simulation of Materials : Beyond Pair Potentials, edited by V. Vitek and D.J. Srolovitz. Plenum Press, New York (1989) 411-418.
and ,[27] An analysis of the quasi-nonlocal quasicontinuum approximation of the embedded atom model. To appear in Int. J. Multiscale Comput. Eng., arXiv:1008.3628.
and ,[28] A generalized quasi-nonlocal atomistic-to-continuum coupling method with finite range interaction. To appear in IMA J. Numer. Anal., arXiv:1007.2336. | MR | Zbl
and ,[29] Theoretical and numerical analysis for the quasi-continuum approximation of a material particle model. Math. Comp. 72 (2003) 657-675. | MR | Zbl
,[30] Convergence analysis of a quasi-continuum approximation for a two-dimensional material without defects. SIAM J. Numer. Anal. 45 (2007) 313-332 (electronic). | MR | Zbl
,[31] Convergence of a force-based hybrid method for atomistic and continuum models in three dimension. arXiv:1102.2523.
and ,[32] An analysis of node-based cluster summation rules in the quasicontinuum method. SIAM J. Numer. Anal. 47 (2009) 3070-3086. | MR | Zbl
and ,[33] A priori error analysis of two force-based atomistic/continuum models of a periodic chain. Numer. Math. 119 (2011) 83-121. | MR | Zbl
, and ,[34] Stress-based atomistic/continuum coupling : a new variant of the quasicontinuum approximation. Int. J. Multiscale Comput. Eng. forthcoming.
, and ,[35] The quasicontinuum method : overview, applications and current directions. J. Computer-Aided Mater. Design 9 (2003) 203-239.
and ,[36] A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods. Model. Simul. Mater. Sci. Eng. 17 (2009).
and ,[37] Analysis of a one-dimensional nonlocal quasi-continuum method. Multiscale Model. Simul. 7 (2009) 1838-1875. | MR | Zbl
and ,[38] Quasicontinuum analysis of defects in solids. Philos. Mag. A 73 (1996) 1529-1563.
, and ,[39] Analysis of the Quasicontinuum Method. Ph.D. thesis, University of Oxford (2006).
,[40] A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D. Math. Comp. 80 (2011) 1265-1285. | MR
,[41] Analysis of an energy-based atomistic/continuum coupling approximation of a vacancy in the 2d triangular lattice. To appear in Math. Comp., arXiv1104.0311. | MR | Zbl
and ,[42] Analysis of a quasicontinuum method in one dimension. ESAIM : M2AN 42 (2008) 57-91. | Numdam | MR | Zbl
and ,[43] A priori error estimates for energy-based quasicontinuum approximations of a periodic chain. Math. Models Methods Appl. Sci. 21 (2011) 2491-2521. | MR | Zbl
and ,[44] C. Ortner and L. Zhang, work in progress.
[45] Construction and sharp consistency estimates for atomistic/continuum coupling methods with general interfaces : a 2d model problem. arXiv:1110.0168. | MR | Zbl
and ,[46] Connecting atomistic-to-continuum coupling and domain decomposition. Multiscale Model. Simul. 7 (2008) 362-380. | MR | Zbl
, and ,[47] Bonding and structure of molecules and solids. Oxford University Press (1995).
,[48] Identifying vector field singularities using a discrete Hodge decomposition, in Visualization and mathematics III, Math. Vis. Springer, Berlin (2003) 113-134. | MR | Zbl
and ,[49] Consistent energy-based atomistic/continuum coupling for two-body potentials in one and two dimensions. Multiscale Model. Simul. 9 (2011) 905-932. | MR | Zbl
,[50] An adaptive finite element approach to atomic-scale mechanics - the quasicontinuum method. J. Mech. Phys. Solids 47 (1999) 611-642. | MR | Zbl
, , , , and ,[51] Coupled atomistic and discrete dislocation plasticity. Phys. Rev. Lett. 89 (2002) 025501.
, and ,[52] Matching conditions in the quasicontinuum method : removal of the error introduced at the interface between the coarse-grained and fully atomistic region. Phys. Rev. B 69 (2004) 214104.
, , and ,[53] An Analysis of the Finite Element Method. Wellesley-Cambridge Press (2008). | MR | Zbl
and ,[54] Development and analysis of blended quasicontinuum approximations. To appear in SIAM J. Numer. Anal., arXiv:1008.2138. | MR
and ,[55] A computational and theoretical investigation of the accuracy of quasicontinuum methods, in Numerical Analysis of Multiscale Problems, edited by I. Graham, T. Hou, O. Lakkis and R. Scheichl. Springer Lect. Notes Comput. Sci. Eng. 83 (2012). | MR | Zbl
, , and ,[56] A bridging domain method for coupling continua with molecular dynamics. Comput. Methods Appl. Mech. Eng. 193 (2004) 1645-1669. | MR | Zbl
and ,Cité par Sources :