Thermodynamic Properties Prediction of Fe–Al–Ti Alloys Based on Atom and Molecule Coexistence Theory

Su, Yao; Duan, Shengchao; Guo, Hanjie; Guo, Jingjie

doi:10.1134/s0031918x21100604

Cited by 2 publications

(3 citation statements)

References 46 publications

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“…Then, if a binary alloy is a transition metal-transition metal alloy or a non-transition metal with a non-transition metal alloy, f AB is defined by Equation (18). However, when a binary alloy is composed of a transition metal and a non-transition metal, the d-electrons of the transition metal and the p-electrons of the non-transition metal come into contact, leading them to hybridize with each other and lowering the energy, so the f AB is calculated according to Equation (19).…”

Section: Miedema Modelmentioning

confidence: 99%

“…Furthermore, because of the challenging operation, high cost and inaccurate activity values due to the high temperature condition in experimental measurements [16,17], the predictive activity model is the mainstream method of research concerning activity. And the activity study of a ternary alloy is based on the conclusion of an activity study of its binary alloys [18,19]. Meanwhile, Prausnitz [20] divided the "applied model" for the activity study of binary alloys into three kinds: the local composition model, the Wohl model and special model represented by the Miedema model that can directly obtain thermodynamic data based on the physical properties of the alloy itself.…”

Section: Introductionmentioning

confidence: 99%

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Activity Calculation and Vacuum Separation Theoretical Research concerning Ag–Cu, Ag–Sb and Cu–Sb Binary Alloys

Li,

Tian,

Kong

et al. 2024

Metals

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The Ag–Cu–Sb system is a key component of lead anode slime and boasts an exceptionally high economic recovery value. In this work, six models, including the Molecular Interaction Volume Model (MIVM), Modified Molecular Interaction Volume Model (M-MIVM), Wilson equation, Miedema model, Regular Solution Model (RSE) and Sub-Regular Solution Model (SRSE), are used to calculate the predicted values of the activity and its deviations with experimental data for binary alloys in the Ag–Cu–Sb system for the first time. The result reveals that the overall means of the average relative deviation and average standard deviation of the M-MIVM are 0.01501 and 3.97278%, respectively, which are about two to six times smaller than those of the other five models, indicating the stability and reliability of the M-MIVM. In the meantime, the predicted data of the Cu–Ag binary alloy at 1423 K, Sb–Ag binary alloy at 1250 K and Sb–Cu binary alloy at 1375 K calculated from the M-MIVM are more reliable and pass the Herington test. Then, the separation coefficient–composition (β–x), temperature–composition (T–x–y) and pressure–composition (P–x–y) of the Cu–Ag, Sb–Ag and Sb–Cu binary alloys are plotted based on the M-MIVM and vacuum theories, showing that the Cu–Ag binary alloy is relatively difficult to separate and that high temperatures or high copper contents are detrimental to obtaining high-purity silver. Meanwhile, theoretical data of the T–x–y diagram are consistent with the available experimental data. These results can guide vacuum separation experiments and industrial production concerning Ag–Cu, Ag–Sb and Cu–Sb binary alloys.

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Section: Miedema Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Activity Calculation and Vacuum Separation Theoretical Research concerning Ag–Cu, Ag–Sb and Cu–Sb Binary Alloys

Li,

Tian,

Kong

et al. 2024

Metals

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“…The excess Gibbs energy and activity thermodynamics models are widely used in gasliquid phase equilibrium reactions [1][2][3][4]. Engineers usually obtain the model parameters by using experimentally-determined excess Gibbs energy and activity to fit a regression equation [5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Estimation of Component Activities and Molar Excess Gibbs Energy of 19 Binary Liquid Alloys from Partial Pair Distribution Functions in Literature

Wang

Chen

Tao

2023

Metals

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This work proposes a new method for estimating the molar excess Gibbs energy and activity of liquid alloy based on recent research. The local composition theory provides a connection between the structures of liquid alloys and the thermodynamic models. The partial pair distribution function (PPDF) was utilized to calculate the parameters of the MIVM, RSM, Wilson, and NRTL. The statistics of the number of molecular pairs of MIVM and RSM were rewritten, which resulted in new forms of the two models. To enhance the NRTL’s estimation performance, the coordination number was incorporated into it (M-NRTL). The aforementioned model and Quasi-chemical model (QCM) were utilized to estimate the excess Gibbs energy and activity of 19 alloys. The alloys contained multiple sets of PPDFs, which enabled the calculation of multiple sets of model parameters. The work examined the impact of expressing the model parameters as first-order linear functions of the components or as constants on the accuracy of the estimation. The parameters were treated as constants. MIVM, RSM, and M-NRTL provided an average relative deviation (ARD) of activity of less than ±20% for 15, 10, and 9 alloys by estimation. When model parameters were expressed as a function of components, QCM showed the best estimation performance, having nine alloys with an ARD of less than ±20%. The number of alloys with an ARD of less than ±20% corresponding to MIVM, RSM, Wilson, NRTL, and M-NRTL was six, five, three, five, and two, respectively. This new method offers simplicity, numerical calculation stability, and excellent reproducibility.

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Thermodynamic Properties Prediction of Fe–Al–Ti Alloys Based on Atom and Molecule Coexistence Theory

Cited by 2 publications

References 46 publications

Activity Calculation and Vacuum Separation Theoretical Research concerning Ag–Cu, Ag–Sb and Cu–Sb Binary Alloys

Activity Calculation and Vacuum Separation Theoretical Research concerning Ag–Cu, Ag–Sb and Cu–Sb Binary Alloys

Estimation of Component Activities and Molar Excess Gibbs Energy of 19 Binary Liquid Alloys from Partial Pair Distribution Functions in Literature

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