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 $χ$ 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 $χ$ 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 $P(χ, {\mathsf D})$ and the two point spatial correlation functions for $χ$ 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 $Ω$ and dimensionality. As a corollary to our work, we identify the field, $h_χ$, conjugate to $χ$ and show that this field may be tuned to produce a transition to a state where the ensemble average, $<χ>$, and the correlation length of $χ$ 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