Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

Gunawardana, K. G.S.H.; Song, Xueyu

doi:10.1021/jp5090907

Title: Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

Abstract

Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB₂ and AB₁₃ crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu₅Zr(C15_b), Cu₅₁Zr₁₄(β), Cu₁₀Zr₇(φ), CuZr(B2) and CuZr₂ (C11_b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of the hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu₁₀Zr₇(φ). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.

Authors:

Gunawardana, K. G.S.H. ^[1]; Song, Xueyu ^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Department of Chemistry

Publication Date:: Mon Dec 22 00:00:00 EST 2014

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1221914

Report Number(s):: IS0-J-8762
Journal ID: ISSN 1520-6106

Grant/Contract Number:: AC02-07CH11358; W-7405-ENG-82

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

Additional Journal Information:: Journal Volume: 119; Journal Issue: 29; Journal ID: ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Gunawardana, K. G.S.H., and Song, Xueyu. Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory.  United States: N. p., 2014. 
Web.  doi:10.1021/jp5090907.

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                    Gunawardana, K. G.S.H., & Song, Xueyu. Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory.  United States.  https://doi.org/10.1021/jp5090907

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                    Gunawardana, K. G.S.H., and Song, Xueyu. Mon .  
"Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory".  United States.  https://doi.org/10.1021/jp5090907.  https://www.osti.gov/servlets/purl/1221914.

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@article{osti_1221914,

  title        = {Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory},

  author       = {Gunawardana, K. G.S.H. and Song, Xueyu},

  abstractNote = {Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB2 and AB13 crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu5Zr(C15b), Cu51Zr14(β), Cu10Zr7(φ), CuZr(B2) and CuZr2 (C11b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of the hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu10Zr7(φ). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.},

  doi          = {10.1021/jp5090907},

  journal      = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},

  number       = 29,

  volume       = 119,

  place        = {United States},

  year         = {Mon Dec 22 00:00:00 EST 2014},

  month        = {Mon Dec 22 00:00:00 EST 2014}

}

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Works referencing / citing this record:

Solubility prediction of naphthalene in carbon dioxide from crystal microstructure
journal, March 2018

Sang, Jiarong; Jin, Junsu; Mi, Jianguo
The Journal of Chemical Physics, Vol. 148, Issue 9
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Similar Records

Title: Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

Abstract

Citation Formats

The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids journal, April 1979

Density Functional for Hard Sphere Crystals: A Fundamental Measure Approach journal, January 2000

Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures journal, July 2008

Accurate method to calculate liquid and solid free energies for embedded atom potentials journal, March 2003

Phase diagrams of binary alloys calculated from a density functional theory journal, January 2009

Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing journal, August 1989

Free‐energy model for the inhomogeneous hard‐sphere fluid: ‘‘Closure’’ relation between generating functionals for ‘‘direct’’ and ‘‘cavity’’ distribution functions journal, September 1990

Binary hard-sphere fluids near a hard wall journal, November 2000

Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system journal, March 2006

Fundamental-measure free-energy density functional for hard spheres: Dimensional crossover and freezing journal, April 1997

Structures and correlation functions of multicomponent and polydisperse hard-sphere mixtures from a density functional theory journal, July 2004

The stability of the AB 13 crystal in a binary hard sphere system journal, May 1993

A computer simulation investigation into the stability of the AB 2 superlattice in a binary hard sphere system journal, November 1993

Entropy-driven formation of a superlattice in a hard-sphere binary mixture journal, September 1993

Lattice-switch Monte Carlo simulation for binary hard-sphere crystals journal, December 2007

Density functional theory for the freezing of 1:1 hard sphere mixtures journal, June 1987

Close-packed structures of spheres of two different sizes I. Observations on natural opal journal, December 1980

Order formation in binary mixtures of monodisperse latices book, January 1983

Superlattice formation in binary mixtures of hard-sphere colloids journal, June 1992

Plenty of room at the top journal, February 2006

Structural investigations of the pseudo-binary compounds Ni10−xCuxZr7 journal, March 1981

Synthesis and structural analysis of Cu10Zr7 journal, December 2012

Properties of non-fcc hard-sphere solids predicted by density functional theory journal, August 2006

Thermal Properties of the Inhomogeneous Electron Gas journal, March 1965

Equilibrium Thermodynamic Properties of the Mixture of Hard Spheres journal, February 1971

Freezing of binary mixtures of colloidal hard spheres journal, July 1990

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys journal, April 2009

Application of the embedded-atom method to liquid transition metals journal, September 1985

Free energies, vacancy concentrations, and density distribution anisotropies in hard-sphere crystals: A combined density functional and simulation study journal, November 2010

Stable and metastable hard-sphere crystals in fundamental measure theory journal, August 2013

Melting Transition and Communal Entropy for Hard Spheres journal, October 1968

Solubility prediction of naphthalene in carbon dioxide from crystal microstructure journal, March 2018

The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids
journal, April 1979

Density Functional for Hard Sphere Crystals: A Fundamental Measure Approach
journal, January 2000

Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures
journal, July 2008

Accurate method to calculate liquid and solid free energies for embedded atom potentials
journal, March 2003

Phase diagrams of binary alloys calculated from a density functional theory
journal, January 2009

Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing
journal, August 1989

Free‐energy model for the inhomogeneous hard‐sphere fluid: ‘‘Closure’’ relation between generating functionals for ‘‘direct’’ and ‘‘cavity’’ distribution functions
journal, September 1990

Binary hard-sphere fluids near a hard wall
journal, November 2000

Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system
journal, March 2006

Fundamental-measure free-energy density functional for hard spheres: Dimensional crossover and freezing
journal, April 1997

Structures and correlation functions of multicomponent and polydisperse hard-sphere mixtures from a density functional theory
journal, July 2004

The stability of the AB ₁₃ crystal in a binary hard sphere system
journal, May 1993

A computer simulation investigation into the stability of the AB ₂ superlattice in a binary hard sphere system
journal, November 1993

Entropy-driven formation of a superlattice in a hard-sphere binary mixture
journal, September 1993

Lattice-switch Monte Carlo simulation for binary hard-sphere crystals
journal, December 2007

Density functional theory for the freezing of 1:1 hard sphere mixtures
journal, June 1987

Close-packed structures of spheres of two different sizes I. Observations on natural opal
journal, December 1980

Order formation in binary mixtures of monodisperse latices
book, January 1983

Superlattice formation in binary mixtures of hard-sphere colloids
journal, June 1992

Plenty of room at the top
journal, February 2006

Structural investigations of the pseudo-binary compounds Ni10−xCuxZr7
journal, March 1981

Synthesis and structural analysis of Cu10Zr7
journal, December 2012

Properties of non-fcc hard-sphere solids predicted by density functional theory
journal, August 2006

Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965

Equilibrium Thermodynamic Properties of the Mixture of Hard Spheres
journal, February 1971

Freezing of binary mixtures of colloidal hard spheres
journal, July 1990

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
journal, April 2009

Application of the embedded-atom method to liquid transition metals
journal, September 1985

Free energies, vacancy concentrations, and density distribution anisotropies in hard-sphere crystals: A combined density functional and simulation study
journal, November 2010

Stable and metastable hard-sphere crystals in fundamental measure theory
journal, August 2013

Melting Transition and Communal Entropy for Hard Spheres
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