Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in -dimensional Euclidean space across length scales is an outstanding challenge in physics, chemistry, and materials science. Since an infinite set of -particle correlation functions is required to fully characterize a system, one must settle for a reduced set of structural information, in practice. We initiate a program to use the local number variance associated with a spherical sampling window of radius (which encodes pair correlations) and an integral measure derived from it that depends on two specified radial distances and . Across the first three space dimensions ( ), we find these metrics can sensitively describe and categorize the degree of order/disorder of 41 different models of antihyperuniform, nonhyperuniform, disordered hyperuniform, and ordered hyperuniform many-particle systems at a specified length scale . Using our local variance metrics, we demonstrate the importance of assessing order/disorder with respect to a specific value of . These local order metrics could also aid in the inverse design of structures with prescribed length-scale-specific degrees of order/disorder that yield desired physical properties. In future work, it would be fruitful to explore the use of higher-order moments of the number of points within a spherical window of radius [S. Torquato , ] to devise even more sensitive order metrics. Published by the American Physical Society2024
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Can one hear the shape of a crystal?
Isospectrality is a general fundamental concept often involving whether various operators can have identical spectra, i.e., the same set of eigenvalues. In the context of the Laplacian operator, the famous question “Can one hear the shape of a drum?” concerns whether different shaped drums can have the same vibrational modes. The isospectrality of a lattice in -dimensional Euclidean space is a tantamount to whether it is uniquely determined by its theta series, i.e., the radial distribution function . While much is known about the isospectrality of Bravais lattices across dimensions, little is known about this question of more general crystal (periodic) structures with an -particle basis ( ). Here, we ask what is , the minimum value of for inequivalent (i.e., unrelated by isometric symmetries) crystals with the same theta function in space dimension ? To answer these questions, we use rigorous methods as well as a precise numerical algorithm that enables us to determine the minimum multiparticle basis of inequivalent isospectral crystals. Our algorithm identifies isospectral four-, three- and two-particle bases in one, two, and three spatial dimensions, respectively. For many of these isospectral crystals, we rigorously show that they indeed possess identically the same 's for all values of . Based on our analyses, we conjecture that , 3, 2 for , 2, 3, respectively. The identification of isospectral crystals enables one to study the degeneracy of the ground-state under the action of isotropic pair potentials. Indeed, using inverse statistical-mechanical techniques, we find an isotropic pair potential whose low-temperature configurations in two dimensions obtained via simulated annealing can lead to both of two isospectral crystal structures with , the proportion of which can be controlled by the cooling rate. Our findings provide general insights into the structural and ground-state degeneracies of crystal structures as determined by radial pair information. Published by the American Physical Society2024
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- Award ID(s):
- 2133179
- PAR ID:
- 10565174
- Publisher / Repository:
- Physical Review Research
- Date Published:
- Journal Name:
- Physical Review Research
- Volume:
- 6
- Issue:
- 4
- ISSN:
- 2643-1564
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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