TY - JOUR
T1 - Global phase diagram for the honeycomb potential
AU - Hynninen, Antti Pekka
AU - Panagiotopoulos, Athanassios Z.
AU - Rechtsman, Mikael C.
AU - Stillinger, Frank H.
AU - Torquato, Salvatore
N1 - Funding Information:
This work was partially supported by the NSF (MRSEC Program) through the Princeton Center for Complex Materials (DMR 0213706) through a PCCM Fellowship to one of the authors (A.P.H.). Additional support was provided by ACS-PRF (Grant No. 38165-AC9) to another author (A.Z.P.). Three of the authors (M.C.R., F.H.S., and S.T.) gratefully acknowledge the support by the Office of Basic Energy Sciences, DOE, under Grant No. DE-FG02-04ER46108.
PY - 2006
Y1 - 2006
N2 - We calculate the global phase diagram using classical statistical mechanics for an Isotropie pair potential that has been previously [Rechtsman et al., Phys. Rev. Lett. 95, 228301 (2005)] shown to produce the low-coordinated two-dimensional honeycomb crystal as the ground-state structure. Low-coordinated crystals are of practical interest because they have desirable photonic band-gap properties. The phase diagram is obtained from Heimholtz free energies calculated using thermodynamic integration and Monte Carlo simulations. Our results show that the honeycomb crystal remains stable in the global phase diagram even after temperature effects are taken fully into account. Other stable phases in the phase diagram are high and low density triangular phases and a fluid phase. We find no evidence of gas-liquid or liquid-liquid phase coexistence.
AB - We calculate the global phase diagram using classical statistical mechanics for an Isotropie pair potential that has been previously [Rechtsman et al., Phys. Rev. Lett. 95, 228301 (2005)] shown to produce the low-coordinated two-dimensional honeycomb crystal as the ground-state structure. Low-coordinated crystals are of practical interest because they have desirable photonic band-gap properties. The phase diagram is obtained from Heimholtz free energies calculated using thermodynamic integration and Monte Carlo simulations. Our results show that the honeycomb crystal remains stable in the global phase diagram even after temperature effects are taken fully into account. Other stable phases in the phase diagram are high and low density triangular phases and a fluid phase. We find no evidence of gas-liquid or liquid-liquid phase coexistence.
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U2 - 10.1063/1.2213611
DO - 10.1063/1.2213611
M3 - Article
C2 - 16848590
AN - SCOPUS:33746048806
SN - 0021-9606
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 2
M1 - 024505
ER -