Quasi-Chemical Theory of Order for the Copper Gold Alloy System

Li, Yin‐Yuan

doi:10.1063/1.1747287

Cited by 100 publications

(10 citation statements)

References 13 publications

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“…The results just presented match precisely the results of the theory proposed many years ago Yang (1945); Yang and Li (1947); Li (1949) as generalization of quasichemical theory, and later renamed (unfortunately) as Cluster Site Approximation (CSA) Oates and Wenzl (1996).…”

Section: Cluster Site Approximationsupporting

confidence: 83%

“…CSA uses another approach. It is based on an ansatz that is enforced into the theory under the artificial assumption of similarity of clusters behavior with the behavior of gaseous molecules Yang (1945); Yang and Li (1947);Li (1949). The equation ( 56), which was directly derived using TISR, is only postulated inside CSA approach.…”

Section: Cluster Site Approximationmentioning

confidence: 99%

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Short Range Order Modeling in Alloys

Kremer¹

2021

Preprint

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The Short and Long Range Orders in alloys can be considered based on a new expression for the combinatorial factor. This expression is more convenient and intuitive than the traditionally used form and can be directly applied to reproduce the results of several good known statistical-thermodynamic models that usually are considered completely independent or even inconsistent.The short list includes quasichemical theory, associated solution model, surrounded atom model, cluster site approximation.As result, the formalism and interpretation of these models are significantly clarified, allowing simultaneously to identify and fix several long standing errors that otherwise could be left unnoticed.Multicomponent generalization of listed models is also critically simplified.For the systems experiencing a phase transition, the advanced version of theory provides a mechanism allowing to reproduce the correct critical temperature of conversion and at the same time to increase significantly the precision of thermodynamic functions.

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Section: Cluster Site Approximationsupporting

confidence: 83%

Section: Cluster Site Approximationmentioning

confidence: 99%

Short Range Order Modeling in Alloys

Kremer¹

2021

Preprint

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“…The quasi-chemical model [55] for the non-random distribution of the pairs of neighboring sites was generalized by Yang and Li [56][57][58] in 1940's to consider groups or clusters containing larger number of sites. Their assumption of the noninterference of the clusters gave an entropy equation involving only the cluster entropy and the single-site entropy.…”

Section: The Cluster Site Approximationmentioning

confidence: 99%

A Review of Calphad Modeling of Ordered Phases

Sundman

Chen²,

2018

J. Phase Equilib. Diffus.

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The models used in Calphad to describe long and short range ordering in multicomponent alloys have improved significantly over the last 20 years. For long range ordering the compound energy formalism has gained universal acceptance and it is now possible to calculate realistic phase diagrams including also short range ordering which means the Gibbs energy is modeled correctly. There is still a problem in separating enthalpy and entropy which makes extrapolations to low temperatures uncertain. In this paper some of the history will be reviewed together with the current status and some new ideas.

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“…A considerable reduction in this number is possible, however, by adapting the theory of gaseous atom/molecule equilibrium due to Fowler. [32] Yang and Li [33][34][35][36] used this approach (abbreviated to FYL below) to the site/cluster equilibrium in solids. Briefly, if the equilibrium constant and the atom/molecule mass balance are known, then the Helmholtz energy can be expressed in terms of the atom concentrations rather than the molecular concentrations.…”

Section: Higher-order Approximationsmentioning

confidence: 99%

Configurational Entropies of Mixing in Solid Alloys

Oates

2007

J Phs Eqil and Diff

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Entropy becomes an increasingly important contributor to the Gibbs energy at high temperatures with both non-configurational and configurational contributions to be considered. Some examples of where configurational entropies alone are important in determining the domain of phase stability of a solution phase are given. In phenomenological calculations, the modeling of configurational entropy should allow for short range order and be readily applicable to multicomponent systems. The use of Fowler-Yang-Li transforms is important in this regard by providing the opportunity for changing the functional variables in cluster calculations of the Gibbs energy from cluster probabilities or correlation functions to the considerably fewer point probabilities, just as in the Bragg-Williams approximation.

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Quasi-Chemical Theory of Order for the Copper Gold Alloy System

Cited by 100 publications

References 13 publications

Short Range Order Modeling in Alloys

Short Range Order Modeling in Alloys

A Review of Calphad Modeling of Ordered Phases

Configurational Entropies of Mixing in Solid Alloys

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