Hostname: page-component-77c89778f8-cnmwb Total loading time: 0 Render date: 2024-07-22T09:44:21.487Z Has data issue: false hasContentIssue false

Surface energies in a two-dimensional mass-spring model for crystals

Published online by Cambridge University Press:  23 February 2011

Florian Theil*
Affiliation:
Mathematics Institute, University of Warwick, Coventry, CV4 7AL, UK. f.theil@warwick.ac.uk
Get access

Abstract

We study an atomistic pair potential-energy E(n)(y) that describes the elastic behavior of two-dimensional crystals with n atoms where $y \in {\mathbb R}^{2\times n}$ characterizes the particle positions. The main focus is the asymptotic analysis of the ground state energy as n tends to infinity. We show in a suitable scaling regime where the energy is essentially quadratic that the energy minimum of E(n) admits an asymptotic expansion involving fractional powers of n:

${\rm min}_y E^{(n)}(y) = n \, E_{\mathrm{bulk}}+ \sqrt{n} \, E_\mathrm{surface} +o(\sqrt{n}), \qquad n \to \infty.$

The bulk energy density Ebulk is given by an explicit expression involving the interaction potentials. The surface energy Esurface can be expressed as a surface integral where the integrand depends only on the surface normal and the interaction potentials. The evaluation of the integrand involves solving a discrete algebraic Riccati equation. Numerical simulations suggest that the integrand is a continuous, but nowhere differentiable function of the surface normal.

Type
Research Article
Copyright
© EDP Sciences, SMAI, 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Alicandro, R., Braides, A. and Cicalese, M., Continuum limits of discrete films with superlinear growth densities. Calc. Var. Par. Diff. Eq. 33 (2008) 267297. CrossRef
Aubry, S., The twist map, the extended Frenkel-Kontorova model and the devil's staircase. Physica D 7 (1983) 240258. CrossRef
Blanc, X., Le Bris, C. and Lions, P.L., From molecular models to continuum mechanics. Arch. Rat. Mech. Anal. 164 (2002) 341381. CrossRef
Braides, A. and Cicalese, M., Surface energies in nonconvex discrete systems. Math. Models Meth. Appl. Sci. 17 (2007) 9851037. CrossRef
A. Braides and A. DeFranchesi, Homogenisation of multiple integrals. Oxford University Press (1998).
Braides, A. and Gelli, M., Continuum limits of discrete systems without convexity hypotheses. Math. Mech. Solids 7 (2002) 4166. CrossRef
Braides, A., Solci, M. and Vitali, E., A derivation of linear alastic energies from pair-interaction atomistic systems. Netw. Heterog. Media 9 (2007) 551567.
Cahn, J., Mallet-Paret, J. and Van Vleck, E., Travelling wave solutions for systems of ODEs on a two-dimensional spatial lattice. SIAM J. Appl. Math. 59 (1998) 455493.
Charlotte, M. and Truskinovsky, L., Linear elastic chain with a hyper-pre-stress. J. Mech. Phys. Solids 50 (2002) 217251. CrossRef
E, W. and Ming, P., Cauchy-Born rule and the stability of crystalline solids: static problems. Arch. Rat. Mech. Anal. 183 (2005) 241297. CrossRef
Fonseca, I. and Müller, S., A uniqueness proof for the Wulff theorem. Proc. Roy. Soc. Edinburgh Sect. A 119 (1991) 125136. CrossRef
Friesecke, G. and Theil, F., Validitity and failure of the Cauchy-Born rule in a two-dimensional mass-spring lattice. J. Nonlinear Sci. 12 (2002) 445478. CrossRef
Friesecke, G., James, R. and Müller, S., A theorem on geometric rigidity and the derivation of nonlinear plate theory from three-dimensional elasticity. Comm. Pure Appl. Math. 55 (2002) 14611506. CrossRef
D. Gérard-Varet and N. Masmoudi, Homogenization and boundary layer. Preprint available at www.math.nyu.edu/faculty/masmoudi/homog_Varet3.pdf (2010).
P. Lancaster and L. Rodman, Algebraic Riccati Equations. Oxford University Press (1995).
J.L. Lions, Some methods in the mathematical analysis of systems and their controls. Science Press, Beijing, Gordon and Breach, New York (1981).
Nitsche, J.A., Korn's, On second inequality. RAIRO Anal. Numér. 15 (1981) 237248.
Radin, C., The ground state for soft disks. J. Stat. Phys. 26 (1981) 367372. CrossRef
Schmidt, B., A derivation of continuum nonlinear plate theory from atomistic models. Multiscale Mod. Sim. 5 (2006) 664694. CrossRef
Schmidt, B., On the passage from atomic to continuum theory for thin films. Arch. Rat. Mech. Anal. 190 (2008) 155. CrossRef
Schmidt, B., On the derivation of linear elasticity from atomistic models. Net. Heterog. Media 4 (2009) 789812. CrossRef
E. Sonntag, Mathematical Control Theory. Second edition, Springer (1998).
L. Tartar, The general theory of homogenization. Springer (2010).
Theil, F., A proof of crystallization in a two dimensions. Comm. Math. Phys. 262 (2006) 209236. CrossRef