Contribution to the quasichemical model of reciprocal molten salt solutions

Dessureault, Yves; Pelton, Arthur D.

doi:10.1051/jcp/1991881811

Cited by 27 publications

(21 citation statements)

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“…[7] and [8]. To illustrate how this results in SRO, consider a simple where gЊ AX q X /q A is the standard Gibbs energy of the pure comcase of a reciprocal ternary system AX-AY-BX-BY (abbreviponent per mole of A. ated as AB/XY ) when the last two terms in Eq.…”

Section: B Gibbs Energy Equationmentioning

confidence: 99%

“…/X solution of Eqs. [7] and [8], then gives the following "quasi-chemical when there is random mixing on sublattice I. If the parameequilibrium constant."…”

Section: B Gibbs Energy Equationmentioning

confidence: 99%

“…[4,5,6] Shortrange ordering of first-nearest neighbors (FNNs) was introin solid solutions, duced into the model by Dessureault and Pelton. [7] That is, [1] account was taken of the fact that certain FNN ("cationanion") pairs predominate. However, only reciprocal ternary ϭ z A ϭ z B ϭ z C ϭ иии ϭ z I is flexible, and the Z i i/j and Z j i/j values can vary with where gЊ A 1/qA X 1/qX is the standard Gibbs energy of the pure component.…”

Section: Introductionmentioning

confidence: 99%

“…[5] and [6] was chosen because it gives rise to the simple relationships of ϩ n B/X ln X B/X ϩ иии) ϩ R(n A/X ln Y A Y X Eqs. [7] and [8]. The "site fractions" (X i ), "pair fractions"…”

Section: Introductionmentioning

confidence: 99%

“…[14] into Eqs. [7] and [8] gives term, which is indeed the correct expression for a random mixture of A, B, C, . .…”

Section: Introductionmentioning

confidence: 99%

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The modified quasi-chemical model: Part III. Two sublattices

Chartrand

Pelton

2001

Metall Mater Trans A

136

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The modified quasi-chemical model in the pair approximation for short-range ordering (SRO) in liquids is extended to solutions with two sublattices. Short-range ordering of nearest-neighbor pairs is treated, and the effect of second-nearest-neighbor (SNN) interactions upon this ordering is taken into account. The model also applies to solid solutions, if the number of lattice sites and coordination numbers are held constant. It may be combined with the compound-energy formalism to treat a wide variety of solution types. A significant computational simplification is achieved by formally treating the nearest-neighbor pairs as the "components" of the solution. The model is applied to an evaluation/ optimization of the phase diagram of the Li,Na,K/F,Cl,SO 4 system.

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Section: B Gibbs Energy Equationmentioning

confidence: 99%

“…/X solution of Eqs. [7] and [8], then gives the following "quasi-chemical when there is random mixing on sublattice I. If the parameequilibrium constant."…”

Section: B Gibbs Energy Equationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…[14] into Eqs. [7] and [8] gives term, which is indeed the correct expression for a random mixture of A, B, C, . .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

The modified quasi-chemical model: Part III. Two sublattices

Chartrand

Pelton

2001

Metall Mater Trans A

136

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Thermodynamics and Phase Diagrams of Materials

Pelton

2013

Materials Science and Technology

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The sections in this article are Introduction Notation Gibbs Energy and Equilibrium Gibbs Energy Chemical Equilibrium Predominance Diagrams Calculation of Predominance Diagrams Ellingham Diagrams as Predominance Diagrams Discussion of Predominance Diagrams Thermodynamics of Solutions Gibbs Energy of Mixing Chemical Potential Tangent Construction Gibbs–Duhem Equation Relative Partial Properties Activity Ideal Raoultian Solutions Excess Properties Activity Coefficient Multicomponent Solutions Binary Phase Diagrams Systems with Complete Solid and Liquid Miscibility Thermodynamic Origin of Phase Diagrams Pressure–Composition Phase Diagrams Minima and Maxima in Two‐Phase Regions Miscibility Gaps Simple Eutectic Systems Regular Solution Theory Thermodynamic Origin of Simple Phase Diagrams Illustrated by Regular Solution Theory Immiscibility–Monotectics Intermediate Phases Limited Mutual Solubility–Ideal Henrian Solutions Geometry of Binary Phase Diagrams Application of Thermodynamics to Phase Diagram Analysis Thermodynamic/Phase Diagram Optimization Polynomial Representation of Excess Properties Least‐Squares Optimization Calculation of Metastable Phase Boundaries Ternary and Multicomponent Phase Diagrams The Ternary Composition Triangle Ternary Space Model Polythermal Projections of Liquidus Surfaces Ternary Isothermal Sections Topology of Ternary Isothermal Sections Ternary Isopleths (Constant Composition Sections) Quasi‐Binary Phase Diagrams Multicomponent Phase Diagrams Nomenclature for Invariant Reactions Reciprocal Ternary Phase Diagrams Phase Diagrams with Potentials as Axes General Phase Diagram Geometry General Geometrical Rules for All True Phase Diagram Sections Zero Phase Fraction Lines Choice of Axes and Constants of True Phase Diagrams Tie‐lines Corresponding Phase Diagrams Theoretical Considerations Other Sets of Conjugate Pairs Solution Models Sublattice Models All Sublattices Except One Occupied by Only One Species Ionic Solutions Interstitial Solutions Ceramic Solutions The Compound Energy Formalism Non‐Stoichiometric Compounds Polymer Solutions Calculation of Limiting Slopes of Phase Boundaries Short‐Range Ordering Long‐Range Ordering Calculation of Ternary Phase Diagrams From Binary Data Minimization of Gibbs Energy Phase Diagram Calculation Bibliography Phase Diagram Compilations Thermodynamic Compilations General Reading

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Modelling of phase equilibria of LiFePO₄‐FePO₄ olivine join for cathode material

2019

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A thermodynamic model for the FePO 4 -LiFePO 4 olivine join has been developed in order to provide support for the understanding of the charge transport behaviour within the cathode material during the battery operation. The Gibbs energy model for the olivine solution is based on the compound energy formalism with long-range-order and has been calibrated using the CALPHAD method, permitting the computation of phase equilibria by Gibbs energy minimization techniques. The model can simultaneously reproduce the reported eutectoid reaction, the 3 low-temperature miscibility gaps, the enthalpy of mixing, and the change of the voltage plateau with temperature during the delithiation process, in agreement with the available experimental data. The spinodal decomposition, which is possibly associated with fast charge transport within the cathode material, involves up to two sub-spinodal decompositions. Hence, the unique low-temperature miscibility gap of this system is considered as a blend of the two sub-miscibility gaps.

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Contribution to the quasichemical model of reciprocal molten salt solutions

Cited by 27 publications

References 0 publications

The modified quasi-chemical model: Part III. Two sublattices

The modified quasi-chemical model: Part III. Two sublattices

Thermodynamics and Phase Diagrams of Materials

Modelling of phase equilibria of LiFePO₄‐FePO₄ olivine join for cathode material

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Contribution to the quasichemical model of reciprocal molten salt solutions

Cited by 27 publications

References 0 publications

The modified quasi-chemical model: Part III. Two sublattices

The modified quasi-chemical model: Part III. Two sublattices

Thermodynamics and Phase Diagrams of Materials

Modelling of phase equilibria of LiFePO4‐FePO4 olivine join for cathode material

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Product

Resources

About

Modelling of phase equilibria of LiFePO₄‐FePO₄ olivine join for cathode material