+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Free energies, vacancy concentrations, and density distribution anisotropies in hard-sphere crystals: a combined density functional and simulation study



Free energies, vacancy concentrations, and density distribution anisotropies in hard-sphere crystals: a combined density functional and simulation study



Physical Review. E Statistical Nonlinear and Soft Matter Physics 82(5 Pt 1): 051404



We perform a comparative study of the free energies and the density distributions in hard-sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced technique [T. Schilling and F. Schmid, J. Chem. Phys. 131, 231102 (2009)] we obtain crystal free energies to a high precision. The free energies from fundamental measure theory are in good agreement with the simulation results and demonstrate the applicability of these functionals to the treatment of other problems involving crystallization. The agreement between fundamental measure theory and simulations on the level of the free energies is also reflected in the density distributions around single lattice sites. Overall, the peak widths and anisotropy signs for different lattice directions agree, however, it is found that fundamental measure theory gives slightly narrower peaks with more anisotropy than seen in the simulations. Among the three types of fundamental measure functionals studied, only the White Bear II functional [H. Hansen-Goos and R. Roth, J. Phys.: Condens. Matter 18, 8413 (2006)] exhibits sensible results for the equilibrium vacancy concentration and a physical behavior of the chemical potential in crystals constrained by a fixed vacancy concentration.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 053298992

Download citation: RISBibTeXText

PMID: 21230476

DOI: 10.1103/physreve.82.051404


Related references

Anisotropic pair correlations in binary and multicomponent hard-sphere mixtures in the vicinity of a hard wall: A combined density functional theory and simulation study. Physical Review. E Statistical Nonlinear and Soft Matter Physics 92(4): 042310, 2015

Density-functional theory study of the body-centered-cubic and cI16 hard-sphere crystals. Journal of Chemical Physics 150(13): 134506, 2019

Density-functional theory for vacancies in hard-sphere crystals. Physical Review. E Statistical Physics Plasmas Fluids and Related Interdisciplinary Topics 61(5a): 5218-5222, 2000

Density functional for hard sphere crystals: A fundamental measure approach. Physical Review Letters 84(4): 694-697, 2000

Hard-sphere glass and the density-functional theory of aperiodic crystals. Physical Review Letters 54(10): 1059-1062, 1985

Density-functional theory of elastic moduli: Hard-sphere and Lennard-Jones crystals. Physical Review. B Condensed Matter 37(9): 4441-4457, 1988

Weighted-density-functional and simulation studies of the bcc hard-sphere solid. Physical Review. A General Physics 35(11): 4755-4762, 1987

Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles. Journal of Molecular Modeling 16(10): 1617-1623, 2010

Density-functional theory and atomistic simulation of the hard-sphere melt-solid interface. Physical Review. E Statistical Physics Plasmas Fluids and Related Interdisciplinary Topics 51(6): 5832-5845, 1995

Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory. Journal of Physical Chemistry. B 119(29): 9160-9166, 2015

Free-energy density functional for the inhomogeneous hard-sphere fluid: Application to interfacial adsorption. Physical Review. A Atomic Molecular and Optical Physics 42(6): 3382-3387, 1990

Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing. Physical Review Letters 63(9): 980-983, 1989

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions. Journal of Chemical Physics 147(16): 161716, 2017

Description of hard-sphere crystals and crystal-fluid interfaces: a comparison between density functional approaches and a phase-field crystal model. Physical Review. E Statistical Nonlinear and Soft Matter Physics 86(2 Pt 1): 021404, 2012

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems. Journal of Chemical Physics 128(1): 014101, 2008