scholarly journals Thermodynamic Description of the ACl-ThCl4 (A = Li, Na, K) Systems

Thermo ◽  
2021 ◽  
Vol 1 (2) ◽  
pp. 122-133
Author(s):  
Jaén A. Ocádiz Flores ◽  
Bas A. S. Rooijakkers ◽  
Rudy J. M. Konings ◽  
Anna Louise Smith
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Gibbs Energy ◽  
Binary Systems ◽  
Thermodynamic Description ◽  
Structural Models ◽  
Nuclear Industry ◽  
Thermodynamic Investigation ◽  
Liquid Solutions ◽  
Near Future

The ACl-ThCl4 (A = Li, Na, K) systems could be of relevance to the nuclear industry in the near future. A thermodynamic investigation of the three binary systems is presented herein. The excess Gibbs energy of the liquid solutions is described using the quasi-chemical formalism in the quadruplet approximation. The phase diagram optimisations are based on the experimental data available in the literature. The thermodynamic stability of the liquid solutions increases in the order Li < Na < K, in agreement with idealised interactions and structural models.

Calphad description of the Ge-Mn system

2014 ◽  
Vol 1642 ◽  
Author(s):  
Alexandre Berche ◽  
Jean-Claude Tédenac ◽  
Philippe Jund ◽  
Stéphane Gorsse
Keyword(s):  
Phase Diagram ◽  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Gibbs Energy ◽  
Critical Review ◽  
Thermodynamic Description ◽  
Calphad Method ◽  
Review Of The Literature ◽  
Solid Phases

ABSTRACTThe germanium-manganese system has been experimentally studied but no Calphad description is available yet. After a critical review of the literature concerning the phase diagram and the thermodynamic properties, a thermodynamic description of the Gibbs energy of the phases is performed using the Calphad method. The liquid phase is described with an associated model and the variation to the stoichiometry of the solid phases is taken into account.

Thermodynamic Analysis of the Fe-Mn-P Ternary Phase Diagram by Combining the First-Principles and CALPHAD Methods

2007 ◽  
Vol 561-565 ◽  
pp. 1899-1902 ◽  
Author(s):  
T. Tokunaga ◽  
N. Hanaya ◽  
Hiroshi Ohtani ◽  
Mitsuhiro Hasebe
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Ternary System ◽  
Thermodynamic Analysis ◽  
First Principles ◽  
Binary Systems ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
First Principles Calculations ◽  
The Enthalpy Of Formation

A thermodynamic analysis of the Fe-Mn-P ternary system has been carried out using the CALPHAD method. Among the three binary systems relevant to this ternary phase diagram, the thermodynamic parameters of the Mn-P binary system were evaluated in this study. The enthalpy of formation of the binary phosphides obtained from our first-principles calculations was utilized in the present analysis to compensate for the lack of available experimental data. The thermodynamic descriptions of the Fe-Mn and Fe-P binary systems were taken from previous studies. The phase equilibria in the Fe-Mn-P ternary system were analysed based on the experimental data on the phase boundaries. The calculated phase diagrams are in agreement with the experimental results.

scholarly journals Thermodynamic assessment of the Co-Mg binary system

2021 ◽  
pp. 51-51
Author(s):  
L.-F. Yang ◽  
X-D Si ◽  
H.-D. Zhang ◽  
F.-G. Gao ◽  
Y.-P. Zeng ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Binary System ◽  
Literature Review ◽  
Thermodynamic Assessment ◽  
Thermodynamic Description ◽  
Thermodynamic Optimization ◽  
Experimental Phase ◽  
Experimental Phase Diagram ◽  
Self Consistent

No thermodynamic description was performed for the Co-Mg binary system according to literature review. Consequently, this binary system has been investigated by means of CALPHAD (CALculation of PHAse Diagrams) approach in the present work. The experimental phase diagram and thermodynamic data available in the literature were critically assessed. Based on the reliable literature data, a new set of self-consistent thermodynamic parameters for the Co-Mg system is obtained. The calculated results agree well with the experimental data from the literature, indicating the reasonability of the present thermodynamic optimization.

Thermodynamic Calculation of the Rare Earth Permanent Magnets: Fe-RE (RE=Ho, Er, Tm, Sm) Binary Systems

2017 ◽  
Vol 898 ◽  
pp. 1042-1047
Author(s):  
M.H. Rong ◽  
X.L. Chen ◽  
Jiang Wang ◽  
S.D. Lin ◽  
G.H. Rao ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Thermodynamic Calculation ◽  
Binary Systems ◽  
Permanent Magnets ◽  
Ternary Systems ◽  
Calculated Phase Diagram ◽  
Experimental Information ◽  
Microstructure And Magnetic Properties

The experimental data of phase equilibria and thermodynamic properties of the Fe-RE (RE=Ho, Er, Tm, Sm) binary systems were reviewed. The previous thermodynamic calculation of the Fe-RE (RE=Ho, Er, Tm, Sm) binary systems were discussed based on the comparison of the calculated phase diagram and thermodynamic properties with the experimental data. The compared results show that more experimental information of phase diagram and thermodynamic properties in the Fe-RE (RE=Ho, Er, Tm, Sm) binary systems should be determined and then thermodynamic re-calculation of these binary systems would be performed to develop compatible and available thermodynamic database of the RE-Fe-B ternary systems. It is indispensable to study the relations between alloy compositions, microstructure and magnetic properties of novel Nd-Fe-B-based permanent magnets.

Saturated vapour pressures of the ternary system urea-ammonium nitrate-water

1983 ◽  
Vol 48 (8) ◽  
pp. 2130-2140
Author(s):  
Jiřina Hejtmánková ◽  
Lidmila Bartovská ◽  
Marie Šišková ◽  
Lubomír Jäger
Keyword(s):  
Experimental Data ◽  
Ternary System ◽  
Ammonium Nitrate ◽  
Binary Systems ◽  
Isopiestic Method ◽  
Saturated Vapour ◽  
Liquid Solutions ◽  
Urea Ammonium Nitrate ◽  
Standard Solutions

Saturated vapour pressures of the ternary liquid solutions of urea and ammonium nitrate in water were investigated by the isopiestic method at 15, 25 and 35 °C. The measurements were carried out within the concentrations that are measurable by means of the NaCl standard solutions (i.e. up to the NaCl molality 6 mol/kg). The experimental data are correlated in terms of isotonic solutions of the urea-water and ammonium nitrate-water binary systems.

scholarly journals Prediction of phase equilibria in the In-Sb-Pb system

2008 ◽  
Vol 73 (3) ◽  
pp. 377-384
Author(s):  
Dusko Minic ◽  
Dragan Manasijevic ◽  
Dragana Zivkovic ◽  
Nada Strbac ◽  
Zvonimir Stankovic
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Equilibria ◽  
Binary Systems ◽  
Equilibrium Phase ◽  
Calculated Phase Diagram ◽  
Equilibrium Phase Diagram ◽  
Thermodynamic Prediction ◽  
Calculated Liquidus ◽  
Good Agreement

Binary thermodynamic data, successfully used for phase diagram calculations of the binary systems In-Sb, Pb-Sb and In-Pb, were used for the prediction of the phase equilibria in the ternary In-Sb-Pb system. The predicted equilibrium phase diagram of the vertical Pb-InSb section was compared with the results of differential thermal analysis (DTA) and optical microscopy. The calculated phase diagram of the isothermal section at 300 ?C was compared with the experimentally (SEM, EDX) determined composition of phases in the chosen alloys after annealing. Very good agreement between the binary-based thermodynamic prediction and the experimental data was found in all cases. The calculated liquidus projection of the ternary In-Sb-Pb system is also presented.

scholarly journals Estimation of viscosity for some silicate ternary slags

2014 ◽  
Vol 50 (2) ◽  
pp. 139-144 ◽  
Author(s):  
Q. Shu ◽  
L. Wang ◽  
K.C. Chou
Keyword(s):  
Experimental Data ◽  
General Solution ◽  
Gibbs Energy ◽  
Binary Systems ◽  
Geometrical Model ◽  
Solution Model ◽  
Mean Deviation ◽  
Model Parameters ◽  
General Solution Model ◽  
Good Agreement

A new method, combining KTH model with geometrical model (General solution model by Chou) to estimate viscosity of some ternary silicate slags, was proposed in this work. According to modified KTH model, viscous Gibbs free energy for mixing of ternary slags was estimated by employing general solution model. It was found that viscous Gibbs energy for mixing of ternary system could be calculated using solely viscous Gibbs energy for mixing of sub-binary systems. The viscosities of five ternary slags CaO-MnO-SiO2, CaO-FeO-SiO2, FeO-MnO-SiO2, CaO-MgO-SiO2 and FeO-MgO-SiO2 were estimated in the present work. A good agreement with available experimental data, with mean deviation less than 20%, was achieved. The modified KTH model has advantages with less model parameters and improved estimation ability by comparison to original KTH model.

Thermodynamic Evaluation of the Fe-Pr Binary System

2010 ◽  
Vol 654-656 ◽  
pp. 2442-2445 ◽  
Author(s):  
Guo Jun Zhou ◽  
De Chang Zeng
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Binary System ◽  
Intermediate Phase ◽  
Eutectic Reaction ◽  
Thermodynamic Description ◽  
Liquid Solution ◽  
Solution Phase ◽  
Mixing Enthalpy ◽  
Thermodynamic Evaluation

The Fe–Pr binary system was thermodynamic evaluation by means of the CALPHAD method based on phase diagram experimental data from the literature and a few values of the mixing enthalpy in the liquid phase obtained by the Miedema theory technique. Each of the selected data values is given a certain weight, which is chosen and adjusted based on the thermodynamic data and diagram phase data. A consistent thermodynamic description of the Fe–Pr binary system is presented: only one intermediate compound, Fe17Pr2, is stable in the system and forms peritectically at 1371K. An eutectic reaction L↔Pr+ Fe17Pr2 occurs at 939K and the eutectic liquid contains 82 at% Pr, five solid solution phases (Fe-rich αFe, γFe and δFe, Pr-rich αPr and βPr) and the liquid solution phase were considered in the evaluation. The intermediate phase was treated as stoichiometric compound, the solid solutions as ideal and the liquid solution phase by the Redlich–Kister formalism. The calculated phase diagram and thermodynamic properties are in good agreement with available experimental data.

scholarly journals On Gibbs Energy for the Metastable bcc_A2 Phase with a Thermal Vacancy in Metals and Alloys

Materials ◽  
2019 ◽  
Vol 12 (2) ◽  
pp. 292 ◽  
Author(s):  
Ying Tang ◽  
Lijun Zhang
Keyword(s):  
Experimental Data ◽  
Binary System ◽  
Gibbs Energy ◽  
Multiple Solutions ◽  
Thermodynamic Description ◽  
Metals And Alloys ◽  
Body Centered Cubic ◽  
Phase Boundaries ◽  
Calculated Phase ◽  
Thermal Vacancy

An approach was proposed to obtain a reasonable thermodynamic description of a thermal vacancy in the metastable disordered body centered cubic (bcc_A2) phase, which had been consistently ignored in previous thermodynamic assessments. The present approach was first applied to obtain the thermodynamic descriptions for pure metastable bcc Ni and Zn, and then in the binary Ni-Zn system. The thermodynamic descriptions for both the metastable disordered bcc_A2 phase and the stable ordered bcc_B2  phases in the Ni-Zn binary system were updated based on the corresponding experimental equilibria. With these updated thermodynamic descriptions, several drawbacks, including the multiple solutions for thermal vacancy concentrations and the artificial phase boundaries in previous assessments, can be avoided. Moreover, the calculated phase boundaries and invariant reactions related to the  phase agree well with the experimental data.

Thermodynamic Assessment of the Na-Cu and Na-K Binary Systems

2018 ◽  
Vol 284 ◽  
pp. 575-580
Author(s):  
E.A. Trofimov ◽  
O.V. Samoilova ◽  
E.R. Vakhitova
Keyword(s):  
Experimental Data ◽  
Software Package ◽  
Binary Systems ◽  
Thermodynamic Assessment ◽  
Nuclear Reactors ◽  
Nuclear Industry ◽  
Liquid Sodium ◽  
Factsage Software ◽  
Kister Equation ◽  
Sodium And Potassium

The Na–Cu and Na–K systems present a big interest for the study due to the use of liquid sodium and melt of sodium and potassium in the nuclear industry as a coolant in nuclear reactors. In the present work, thermodynamic modeling of phase equilibria in the Na–Cu and Na–K systems is carried out, based on the available published experimental data. This modeling was done using the “FactSage” software package (version 7.0). The set of Redlich–Kister equation parameters was obtained, that allows to describe the dependence of Gibbs energy from composition and temperature for solutions that can be formed in the studied systems. Phase diagrams (T–x diagrams) of the investigated systems were calculated.

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