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June  2013, 8(2): 501-527. doi: 10.3934/nhm.2013.8.501

## Gamma-expansion for a 1D confined Lennard-Jones model with point defect

 1 Mathematical Institute, 24-29 St Giles', Oxford, OX1 3LB, United Kingdom

Received  April 2012 Revised  April 2013 Published  May 2013

We compute a rigorous asymptotic expansion of the energy of a point defect in a 1D chain of atoms with second neighbour interactions. We propose the Confined Lennard-Jones model for interatomic interactions, where it is assumed that nearest neighbour potentials are globally convex and second neighbour potentials are globally concave. We derive the $\Gamma$-limit for the energy functional as the number of atoms per period tends to infinity and derive an explicit form for the first order term in a $\Gamma$-expansion in terms of an infinite cell problem. We prove exponential decay properties for minimisers of the energy in the infinite cell problem, suggesting that the perturbation to the deformation introduced by the defect is confined to a thin boundary layer.
Citation: Thomas Hudson. Gamma-expansion for a 1D confined Lennard-Jones model with point defect. Networks & Heterogeneous Media, 2013, 8 (2) : 501-527. doi: 10.3934/nhm.2013.8.501
##### References:
 [1] R. Alicandro and M. Cicalese, A general integral representation result for continuum limits of discrete energies with superlinear growth, SIAM Journal of Mathematical Analysis, 36 (2004), 1-37. doi: 10.1137/S0036141003426471.  Google Scholar [2] G. Anzellotti and S. Baldo, Asymptotic development by $\Gamma$-convergence, Applied Mathematics and Optimization, 27 (1993), 105-123. doi: 10.1007/BF01195977.  Google Scholar [3] X. Blanc, C. Le Bris and P.-L. Lions, Atomistic to continuum limits for computational materials science, M2AN. Mathematical Modelling and Numerical Analysis, 41 (2007), 391-426. doi: 10.1051/m2an:2007018.  Google Scholar [4] A. Braides, "$\Gamma$-Convergence for Beginners," Oxford Lecture Series in Mathematics and its Applications, 22, Oxford University Press, Oxford, 2002. doi: 10.1093/acprof:oso/9780198507840.001.0001.  Google Scholar [5] A. Braides and M. Cicalese, Surface energies in nonconvex discrete systems, Mathematical Models and Methods in Applied Science, 17 (2007), 985-1037. doi: 10.1142/S0218202507002182.  Google Scholar [6] A. Braides, G. Dal Maso and A. Garroni, Variational formulation of softening phenomena in fracture mechanics: The one-dimensional case, Archive for Rational Mechanics and Analysis, 146 (1999), 23-58. doi: 10.1007/s002050050135.  Google Scholar [7] A. Braides and M. S. Gelli, Continuum limits of discrete systems without convexity hypotheses, Mathematics and Mechanics of Solids, 7 (2002), 41-66. doi: 10.1177/1081286502007001229.  Google Scholar [8] A. Braides and L. Truskinovsky, Asymptotic expansions by $\Gamma$-convergence, Continuum Mechanics and Thermodynamics, 20 (2008), 21-62. doi: 10.1007/s00161-008-0072-2.  Google Scholar [9] B. Dacorogna, "Direct Methods in the Calculus of Variations," $2^{nd}$ edition, Applied Mathematical Sciences, 78, Springer, New York, 2008.  Google Scholar [10] G. Dal Maso, "An Introduction to $\Gamma$-Convergence," Progress in Nonlinear Differential Equations and their Applications, 8, Birkhäuser Boston, Inc., Boston, MA, 1993. doi: 10.1007/978-1-4612-0327-8.  Google Scholar [11] W. E and P. Ming, Cauchy-Born rule and the stability of crystalline solids: Static problems, Archive for Rational Mechanics and Analysis, 183 (2007), 241-297. doi: 10.1007/s00205-006-0031-7.  Google Scholar [12] L. C. Evans and R. F. Gariepy, "Measure Theory and Fine Properties of Functions," Studies in Advanced Mathematics, CRC Press, Boca Raton, FL, 1992.  Google Scholar [13] C. Ortner and F. Theil, Nonlinear elasticity from atomistic mechanics,, to appear in Archive for Rational Mechanics and Analysis, ().   Google Scholar [14] L. Scardia, A. Schlömerkemper and C. Zanini, Boundary layer energies for nonconvex discrete systems, Mathematical Models and Methods in Applied Science, 21 (2011), 777-817. doi: 10.1142/S0218202511005210.  Google Scholar [15] B. Schmidt, A derivation of continuum nonlinear plate theory from atomistic models, Multiscale Modeling & Simulation, 5 (2006), 664-694. doi: 10.1137/050646251.  Google Scholar [16] E. Süli and D. F. Mayers, "An Introduction to Numerical Analysis," Cambridge University Press, Cambridge, 2003.  Google Scholar [17] G. Zanzotto, The Cauchy-Born hypothesis, nonlinear elasticity and mechanical twinning in crystals, Acta Crystallographica Section A, 52 (1996), 839-849. doi: 10.1107/S0108767396006654.  Google Scholar

show all references

##### References:
 [1] R. Alicandro and M. Cicalese, A general integral representation result for continuum limits of discrete energies with superlinear growth, SIAM Journal of Mathematical Analysis, 36 (2004), 1-37. doi: 10.1137/S0036141003426471.  Google Scholar [2] G. Anzellotti and S. Baldo, Asymptotic development by $\Gamma$-convergence, Applied Mathematics and Optimization, 27 (1993), 105-123. doi: 10.1007/BF01195977.  Google Scholar [3] X. Blanc, C. Le Bris and P.-L. Lions, Atomistic to continuum limits for computational materials science, M2AN. Mathematical Modelling and Numerical Analysis, 41 (2007), 391-426. doi: 10.1051/m2an:2007018.  Google Scholar [4] A. Braides, "$\Gamma$-Convergence for Beginners," Oxford Lecture Series in Mathematics and its Applications, 22, Oxford University Press, Oxford, 2002. doi: 10.1093/acprof:oso/9780198507840.001.0001.  Google Scholar [5] A. Braides and M. Cicalese, Surface energies in nonconvex discrete systems, Mathematical Models and Methods in Applied Science, 17 (2007), 985-1037. doi: 10.1142/S0218202507002182.  Google Scholar [6] A. Braides, G. Dal Maso and A. Garroni, Variational formulation of softening phenomena in fracture mechanics: The one-dimensional case, Archive for Rational Mechanics and Analysis, 146 (1999), 23-58. doi: 10.1007/s002050050135.  Google Scholar [7] A. Braides and M. S. Gelli, Continuum limits of discrete systems without convexity hypotheses, Mathematics and Mechanics of Solids, 7 (2002), 41-66. doi: 10.1177/1081286502007001229.  Google Scholar [8] A. Braides and L. Truskinovsky, Asymptotic expansions by $\Gamma$-convergence, Continuum Mechanics and Thermodynamics, 20 (2008), 21-62. doi: 10.1007/s00161-008-0072-2.  Google Scholar [9] B. Dacorogna, "Direct Methods in the Calculus of Variations," $2^{nd}$ edition, Applied Mathematical Sciences, 78, Springer, New York, 2008.  Google Scholar [10] G. Dal Maso, "An Introduction to $\Gamma$-Convergence," Progress in Nonlinear Differential Equations and their Applications, 8, Birkhäuser Boston, Inc., Boston, MA, 1993. doi: 10.1007/978-1-4612-0327-8.  Google Scholar [11] W. E and P. Ming, Cauchy-Born rule and the stability of crystalline solids: Static problems, Archive for Rational Mechanics and Analysis, 183 (2007), 241-297. doi: 10.1007/s00205-006-0031-7.  Google Scholar [12] L. C. Evans and R. F. Gariepy, "Measure Theory and Fine Properties of Functions," Studies in Advanced Mathematics, CRC Press, Boca Raton, FL, 1992.  Google Scholar [13] C. Ortner and F. Theil, Nonlinear elasticity from atomistic mechanics,, to appear in Archive for Rational Mechanics and Analysis, ().   Google Scholar [14] L. Scardia, A. Schlömerkemper and C. Zanini, Boundary layer energies for nonconvex discrete systems, Mathematical Models and Methods in Applied Science, 21 (2011), 777-817. doi: 10.1142/S0218202511005210.  Google Scholar [15] B. Schmidt, A derivation of continuum nonlinear plate theory from atomistic models, Multiscale Modeling & Simulation, 5 (2006), 664-694. doi: 10.1137/050646251.  Google Scholar [16] E. Süli and D. F. Mayers, "An Introduction to Numerical Analysis," Cambridge University Press, Cambridge, 2003.  Google Scholar [17] G. Zanzotto, The Cauchy-Born hypothesis, nonlinear elasticity and mechanical twinning in crystals, Acta Crystallographica Section A, 52 (1996), 839-849. doi: 10.1107/S0108767396006654.  Google Scholar
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