Stable and metastable hard-sphere crystals in fundamental measure theory

Yamani, Mohammad Hossein; Oettel, Martin

doi:10.1103/physreve.88.022301

Cited by 10 publications

(16 citation statements)

References 34 publications

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“…The hcp phase is actually more stable than fcc in FMT (by a tiny free energy difference of 0.001 k B T per particle). In simulations, the situation is precisely reverse (also by about the same free energy difference), this can be shown to be a consequence of subtle multi-body correlation effects which are missed by FMT [5]. The phase diagram of binary hard spheres has been investigated in Ref.…”

Section: Density Functional Theorymentioning

confidence: 98%

“…The bcc interfacial tension values are smaller by a factor of 2 and more compared with the fcc values. Although this means that nucleation of bcc should be easier than fcc, the difference in F/N around fcc-liquid coexistence (ρ * cr ≈ 1.04) is very high with about 0.3 k B T [5], therefore bcc nucleation should be inhibited. The bcc solutions are furthermore a useful reference point for discussing the crossover from fcc to bcc as the most stable crystal structure for other potentials such as of (σ/r) n type.…”

Section: The Hard-sphere Crystal-fluid Interfacementioning

confidence: 99%

“…Within FMT, also an accurate description of metastable crystal phases (bcc, hcp) is possible [4,5]. For densities ρ 0 σ 3 = ρ relevance remains to be investigated possibly in applications to solids with stable bcc phases (with FMT as a reference theory).…”

Section: Density Functional Theorymentioning

confidence: 99%

“…DFT allows to study of metastable crystals [7,5] as well as the associated crystal-liquid interfaces. As a novel result, we present fully minimized FMT results for bcc coexistence properties and bcc-liquid interfacial tensions in Tab.…”

Section: The Hard-sphere Crystal-fluid Interfacementioning

confidence: 99%

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Solid phase properties and crystallization in simple model systems

Turci

Schilling

Yamani

et al. 2014

Eur. Phys. J. Spec. Top.

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Abstract. We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model systems of hard spheres and Lennard-Jones particles. For the equilibrium properties of bulk and interfaces, density functional theories employing fundamental measure functionals prove to be a precise and versatile tool, as exemplified with a closer analysis of the hard sphere crystal-liquid interface. A detailed understanding of the dynamic process of nucleation in these model systems nevertheless still relies on simulational approaches. We review bulk nucleation and nucleation at structured walls and examine in closer detail the influence of walls with variable strength on nucleation in the Lennard-Jones fluid. We find that a planar crystalline substrate induces the growth of a crystalline film for a large range of lattice spacings and interaction potentials. Only a strongly incommensurate substrate and a very weakly attractive substrate potential lead to crystal growth with a non-zero contact angle.

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Section: Density Functional Theorymentioning

confidence: 98%

Section: The Hard-sphere Crystal-fluid Interfacementioning

confidence: 99%

Section: Density Functional Theorymentioning

confidence: 99%

Section: The Hard-sphere Crystal-fluid Interfacementioning

confidence: 99%

See 2 more Smart Citations

Solid phase properties and crystallization in simple model systems

Turci

Schilling

Yamani

et al. 2014

Eur. Phys. J. Spec. Top.

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“…The second term (two free particles) accounts for the remaining discrepancy [11]. This underlines the rapid convergence of the Stillinger series and assures us that the first term already contains the basic physics.…”

mentioning

confidence: 94%

Thermal vacancies in close-packing solids

Mortazavifar¹,

Oettel²

2014

EPL

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Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the energetic/entropic part in the corresponding Gibbs energy of vacancy formation ∆G v . For the close-packing crystals of the hard sphere and Lennard-Jones model systems very good agreement with simulation data is found. Application to metals through the embedded-atom method (EAM) reveals a strong sensitivity of the variation of ∆G v with temperature to details of the EAM potential. Our truncation of the cell cluster series allows for an approximate, but direct measurement of crystal free energies and vacancy concentration in colloidal model systems using laser tweezers.

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

Gunawardana

Song

2014

J. Phys. Chem. B

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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. Furthermore, 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 a well-behaved minimum for most of the hard sphere crystal complexes in the two-dimensional Gaussian parameter 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. Disciplines Chemistry CommentsReprinted (adapted) 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, AB 2 , and AB 13 crystals. Furthermore, we use this functional to study the HS models of five binary crystals, Cu 5 Zr(C15 b ), Cu 51 Zr 14 (β), Cu 10 Zr 7 (ϕ), CuZr(B2), and CuZr 2 (C11 b ), which are observed in the Cu−Zr system. The FMT functional gives a well-behaved minimum for most of the hard sphere crystal complexes in the twodimensional Gaussian parameter space, namely a crystalline phase. However, the current version of FMT functional (White Bear) fails to give a stable minimum for the structure Cu 10 Zr 7 (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.

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Stable and metastable hard-sphere crystals in fundamental measure theory

Cited by 10 publications

References 34 publications

Solid phase properties and crystallization in simple model systems

Solid phase properties and crystallization in simple model systems

Thermal vacancies in close-packing solids

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

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