TY - JOUR

T1 - Inherent structures for soft long-range interactions in two-dimensional many-particle systems

AU - Batten, Robert D.

AU - Stillinger, Frank H.

AU - Torquato, Salvatore

N1 - Funding Information:
This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-04-ER46108.

PY - 2011/8/7

Y1 - 2011/8/7

N2 - We generate inherent structures, local potential-energy minima, of the k-space overlap potential in two-dimensional many-particle systems using a cooling and quenching simulation technique. The ground states associated with the k-space overlap potential are stealthy (i.e., completely suppress single scattering of radiation for a range of wavelengths) and hyperuniform (i.e., infinite wavelength density fluctuations vanish). However, we show via quantitative metrics that the inherent structures exhibit a range of stealthiness and hyperuniformity depending on the fraction of degrees of freedom that are constrained. Inherent structures in two dimensions typically contain five-particle rings, wavy grain boundaries, and vacancy-interstitial defects. The structural and thermodynamic properties of the inherent structures are relatively insensitive to the temperature from which they are sampled, signifying that the energy landscape is relatively flat along the directions sampled, with wide shallow local minima and devoid of deep wells. Using the nudged-elastic-band algorithm, we construct paths from ground-state configurations to inherent structures and identify the transition points between them. In addition, we use point patterns generated from a random sequential addition (RSA) of hard disks, which are nearly stealthy, and examine the particle rearrangements necessary to make the configurations absolutely stealthy. We introduce a configurational proximity metric to show that only small local, but collective, particle rearrangements are needed to drive initial RSA configurations to stealthy disordered ground states. These results lead to a more complete understanding of the unusual behaviors exhibited by the family of collective-coordinate potentials to which the k-space overlap potential belongs.

AB - We generate inherent structures, local potential-energy minima, of the k-space overlap potential in two-dimensional many-particle systems using a cooling and quenching simulation technique. The ground states associated with the k-space overlap potential are stealthy (i.e., completely suppress single scattering of radiation for a range of wavelengths) and hyperuniform (i.e., infinite wavelength density fluctuations vanish). However, we show via quantitative metrics that the inherent structures exhibit a range of stealthiness and hyperuniformity depending on the fraction of degrees of freedom that are constrained. Inherent structures in two dimensions typically contain five-particle rings, wavy grain boundaries, and vacancy-interstitial defects. The structural and thermodynamic properties of the inherent structures are relatively insensitive to the temperature from which they are sampled, signifying that the energy landscape is relatively flat along the directions sampled, with wide shallow local minima and devoid of deep wells. Using the nudged-elastic-band algorithm, we construct paths from ground-state configurations to inherent structures and identify the transition points between them. In addition, we use point patterns generated from a random sequential addition (RSA) of hard disks, which are nearly stealthy, and examine the particle rearrangements necessary to make the configurations absolutely stealthy. We introduce a configurational proximity metric to show that only small local, but collective, particle rearrangements are needed to drive initial RSA configurations to stealthy disordered ground states. These results lead to a more complete understanding of the unusual behaviors exhibited by the family of collective-coordinate potentials to which the k-space overlap potential belongs.

UR - http://www.scopus.com/inward/record.url?scp=80051696084&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=80051696084&partnerID=8YFLogxK

U2 - 10.1063/1.3615527

DO - 10.1063/1.3615527

M3 - Article

C2 - 21823687

AN - SCOPUS:80051696084

SN - 0021-9606

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 5

M1 - 054104

ER -