Phase diagrams of binary alloys calculated from a density functional theory

Warshavsky, Vadim B.; Song, Xueyu

doi:10.1103/physrevb.79.014101

Cited by 13 publications

(11 citation statements)

References 42 publications

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“…The liquid phase calculation was carried out in a similar manner as the procedure described in ref. [18,24].…”

Section: Resultsmentioning

confidence: 99%

“…An application to the freezing of LJ mixtures [24] has been successful as the obtained spindle and azeotropic-type solid-liquid phase diagrams of LJ mixtures are in good agreement with simulations. A recent study of the freezing of Cu-Au alloys (fcc solid solutions) reproduced experimental melting curves reasonably well using an EAM potential [18]. A self-contained theoretical approach the does not require any input from simulations would have the potential to provide a broader understanding of the thermodynamics of multi-component systems as simulations or experimental measurements are often not easily accessible.…”

Section: Introductionmentioning

confidence: 87%

“…It should be noted that similar perturbation approaches in combination with a HS reference system have been used before to calculate the free energies of liquid mixtures and binary alloys [17]. However, these approaches are either based on different methodologies for each phase, rather than on a single theoretical approach, or only for very simple crystalline structures [18]. The approach presented in this paper computes the free energies of all solid and liquid phases within a single theoretical framework, and hence, has the advantage of providing a consistent description of solid and liquid phase coexistence.…”

Section: Introductionmentioning

confidence: 99%

“…Previously, WCA perturbation theory, as refined by Ree et al [19], has been successfully applied to study melting behavior by calculating the free energy of liquids and simple crystalline solids (fcc), interacting with Lennard-Jones potentials, or metallic systems, inter-acting with embedded-atom method (EAM) or Finnis-Sinclair (FS) potentials [18,[20][21][22][23][24]. In Ref.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical calculation of the melting curve of Cu-Zr binary alloys

et al. 2014

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Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. Our theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu_{51}Zr_{14}(β), CuZr(B2), CuZr_{2}(C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition and temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.

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“…The liquid phase calculation was carried out in a similar manner as the procedure described in ref. [18,24].…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical calculation of the melting curve of Cu-Zr binary alloys

et al. 2014

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“…Moreover, the weighted density approximation (WDA) [19] and, subsequently, the most powerful fundamental measure theory (FMT) [20] and its modified versions [21–23] were developed to estimate the corresponding hard-sphere contributions to the potential of mean force. For instance, PB-MSA-WDA DFT was used to study the ionic atmosphere near a planar wall [24–26], whereas PB-MSA-FMT DFT was employed to investigate the ionic atmosphere outside spherical macroions [5], outside cylindrical DNA biomolecules [6], and near a planar wall [27–32]. One of the main advantages of FMT DFT over WDA DFT is that FMT DFT is able to accurately describe hard-sphere liquids at high concentration including those representing solvent molecules.…”

Section: Introductionmentioning

confidence: 99%

Polar-solvation classical density-functional theory for electrolyte aqueous solutions near a wall

Warshavsky

Marucho

2016

Phys. Rev. E

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A precise description of the structural and dielectric properties of liquid water is critical to understanding the physicochemical properties of solutes in electrolyte solutions. In this article, a mixture of ionic and dipolar hard spheres is considered to account for water crowding and polarization effects on ionic electrical double layers near a uniformly charged hard wall. As a unique feature, solvent hard spheres carrying a dipole at their centers were used to model water molecules at experimentally known concentration, molecule size, and dipolar moment. The equilibrium ionic and dipole density profiles of this electrolyte aqueous model were calculated using a polar-solvation classical density-functional theory (PSCDFT). These profiles were used to calculate the charge density distribution, water polarization, dielectric permittivity function, and mean electric potential profiles as well as differential capacitance, excess adsorptions, and wall-fluid surface tension. These results were compared with those corresponding to the pure dipolar model and unpolar primitive solvent model of electrolyte aqueous solutions to understand the role that water crowding and polarization effects play on the structural and thermodynamic properties of these systems. Overall, PSCDFT predictions are in agreement with available experimental data.

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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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Phase diagrams of binary alloys calculated from a density functional theory

Cited by 13 publications

References 42 publications

Theoretical calculation of the melting curve of Cu-Zr binary alloys

Theoretical calculation of the melting curve of Cu-Zr binary alloys

Polar-solvation classical density-functional theory for electrolyte aqueous solutions near a wall

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

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