Crystallization in Two Dimensions and a Discrete Gauss–Bonnet Theorem

We show that the emerging field of discrete differential geometry can be usefully brought to bear on crystallization problems. In particular, we give a simplified proof of the Heitmann–Radin crystallization theorem (Heitmann and Radin in J Stat Phys 22(3):281–287, 1980), which concerns a system of N identical atoms in two dimensions interacting via the idealized pair potential V(r) = + ∞ if r< 1 , - 1 if r= 1 , 0 if r> 1. This is done by endowing the bond graph of a general particle configuration with a suitable notion of discrete curvature, and appealing to a discrete Gauss–Bonnet theorem (Knill in Elem Math 67:1–7, 2012) which, as its continuous cousins, relates the sum/integral of the curvature to topological invariants. This leads to an exact geometric decomposition of the Heitmann–Radin energy into (i) a combinatorial bulk term, (ii) a combinatorial perimeter, (iii) a multiple of the Euler characteristic, and (iv) a natural topological energy contribution due to defects. An analogous exact geometric decomposition is also established for soft potentials such as the Lennard–Jones potential V(r) = r- 6- 2 r- 12, where two additional contributions arise, (v) elastic energy and (vi) energy due to non-bonded interactions.