Non-affine displacements in crystalline solids in the harmonic limit

Abstract

A systematic coarse graining of microscopic atomic displacements generates a local elastic deformation tensor $\mathsf{D}$ as well as a positive definite scalar $\chi$ measuring non-affinity, i.e. the extent to which the displacements are not representable as affine deformations of a reference crystal. We perform an exact calculation of the statistics of $\chi$ and $\mathsf{D}$ and their spatial correlations for solids at low temperatures, within a harmonic approximation and in one and two dimensions. We obtain the joint distribution $P(\chi ,\mathsf{D})$ and the two point spatial correlation functions for $\chi$ and $\mathsf{D}$. We show that non-affine and affine deformations are coupled even in a harmonic solid, with a strength that depends on the size of the coarse graining volume $\Omega$ and dimensionality. As a corollary to our work, we identify the field, $h_{\chi }$, conjugate to $\chi$ and show that this field may be tuned to produce a transition to a state where the ensemble average, $<\chi >$, and the correlation length of $\chi$ diverge. Our work should be useful as a template for understanding non-affine displacements in realistic systems with or without disorder and as a means for developing computational tools for studying the effects of non-affine displacements in melting, plastic flow and the glass transition.

15 pages, 13 figures, RevTex4-1

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