The Mathematical Institute, University of Oxford, Eprints Archive

Atomistic to continuum models for crystals

McMillan, E. (2003) Atomistic to continuum models for crystals. PhD thesis, University of Oxford.

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Abstract

The theory of nonlinear mass-spring chains has a history stretching back to the now famous numerical simulations of Fermi, Pasta and Ulam. The unexpected results of that experiment have led to many new fields of study. Despite this, the mathematics of the lattice equations have proved sufficiently rich to attract continued attention to the present day.

This work is concerned with the motions of an infinite one dimensional lattice with nearest-neighbour interactions governed by a generic potential. The Hamiltonian of such a system may be written $H = \sum_{i=-\infty}^{\infty} \,
\Bigl(\frac{1}{2}p_i^2 + V(q_{i+1}-q_i)\Bigr)$, in terms of the momenta $p_i$ and the displacements $q_i$ of the lattice sites. All sites are assumed to be of equal mass. Certain generic conditions are placed on the potential $V$.

Of particular interest are the solitary wave solutions which are known to exist upon such lattices. The KdV equation has long been known to emerge in a formal manner from the lattice equations as a continuum limit. More recently, the lattice's localized nonlinear modes have been rigorously approximated by the KdV's well-studied soliton solution, in the lattice's long wavelength regime. To date, however, little is known about how, and to what extent, lattice solitary waves differ from KdV solitons.

It is proved in this work that a solution (which we prove to be unique) to a particular linear ordinary differential equation provides a correction to the KdV approximation. This gives, in an explicit way, the lowest order effect of lattice discreteness upon lattice solitary waves.

It is also shown how such discreteness effects are propagated along the lattice both in isolation (single soliton case), and in the presence of another soliton correction (the bisoliton case). In the latter case their interaction is studied and the impact of lattice discreteness upon lattice solitary wave interactions is observed. This is possible by virtue of the discovery of an evolution equation for discreteness effects on the lattice. This equation is proved to have appropriate unique solutions and is found to be strikingly similar to corresponding equations known in both the theories of shallow water waves and ion-acoustic waves.

Item Type:Thesis (PhD)
Subjects:O - Z > Partial differential equations
D - G > Dynamical systems and ergodic theory
Research Groups:Oxford Centre for Nonlinear PDE
ID Code:51
Deposited By:Eprints Administrator
Deposited On:12 Mar 2004
Last Modified:20 Jul 2009 14:18

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