Graph Representation for Configurational Properties of Crystalline Solids

TL;DR

This paper introduces a graph-based representation of configurational properties in crystalline solids, extending the generalized Ising model to better capture structural information and spatial constraints.

Contribution

It develops a novel graph-theoretic approach to represent and analyze microscopic structures, enhancing the GIM framework for multicomponent lattice systems.

Findings

Spectrum of linear combinations of graphs reveals additional structural features.

Graph representation captures higher-order topological information.

Statistical interdependence of microscopic states remains consistent with GIM-based descriptions.

Abstract

We propose representation of configurational physical quantities and microscopic structures for multicomponent system on lattice, by extending a concept of generalized Ising model (GIM) to graph theory. We construct graph Laplacian (and adjacency matrix) composed of symmetry-equivalent neighboring edges, whose landscape of spectrum explicitly represents GIM description of structures as well as low-dimensional topological information in terms of graph. The proposed representation indicates the importance of linear combination of graph to further investigate the role of spatial constraint on equilibrium properties in classical systems. We demonstrate that spectrum for such linear combination of graph can find out additional characteristic microscopic structures compared with GIM-based descriptions for given set of figures on the same low-dimensional configuration space, coming from the proposed representation explicitly having more structural information for e.g., higher-order closed links of selected element. Statistical interdependence for density of microscopic states including graph representation for structures is also examined, which exhibits similar behavior that has been seen for GIM description of the microscopic structures.