Exploring the link between crystal defects and non-affine displacement fluctuations

TL;DR

This paper develops a formalism to analyze thermal displacement fluctuations in crystals, identifying non-affine modes linked to defect precursors and deformation mechanisms, with results applicable across various crystal types.

Contribution

It introduces a harmonic theory framework to decompose atomic displacements into affine and non-affine modes, revealing dominant defect precursor modes in different crystal structures.

Findings

Non-affine modes form a separated degenerate set in crystals.

Dominant non-affine modes are linked to defect precursors.

Framework applies to various crystal geometries and interaction details.

Abstract

We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases. Atomic displacement fluctuations in a solid, once coarse-grained over some neighborhood may be decomposed into two mutually orthogonal components. In any dimension $d$ there are always $d^2$ {\em affine} displacements representing local strains and rotations of the ideal reference configuration. In addition, there exists a number of {\em non-affine} localized displacement modes that cannot be represented as strains or rotations. The number of these modes depends on $d$ and the size of the coarse graining region. All thermodynamic averages and correlation functions concerning the affine and non-affine displacements may be computed within a harmonic theory. We show that for compact crystals, such as the square and triangular in $d=2$ and the simple, body-centered and face-centered cubic crystals in $d=3$, a single set of $d-$fold degenerate modes always dominate the non-affine sub-space and are separated from the rest by a large gap. These modes may be identified with specific precursor configurations that lead to lattice defects. Deformation mechanisms such as lattice slips and stacking faults in close packed crystals can also be understood within this framework. The qualitative features of these conclusions are expected to be independent of the details of the atomic interactions.

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