A Thermodynamic Approach to the Calculation of the C-Cr-Nb-Ni-W Phase Diagram

1982 ◽  
Vol 19 ◽  
Author(s):  
P.Y. Chevalier ◽  
J.N. Barbier ◽  
I. Ansara
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Binary Systems ◽  
Thermodynamic Approach ◽  
Phase Boundaries ◽  
Quaternary Systems ◽  
Methods Of Calculation

ABSTRACTThe phase boundaries of the C-Cr-Nb-Ni-W system are calculated from the available thermodynamic properties of the limiting binary systems. The methods of calculation and the models used in the description of the ternary and quaternary systems are presented as well as the influence of tungsten on the solubility of the M23C6 phase in the nickel rich alloys.

Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li2CO3, Na2CO3, K2CO3, Li2SO4, Na2SO4, K2SO4, LiOH, NaOH, and KOH

1984 ◽  
Vol 62 (3) ◽  
pp. 457-474 ◽  
Author(s):  
A. D. Pelton ◽  
C. W. Bale ◽  
P. L. Lin
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Molten Salt ◽  
Phase Diagrams ◽  
Binary Systems ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Ternary Systems ◽  
Maximum Error ◽  
Critical Assessment

Phase diagrams and thermodynamic properties of five additive molten salt ternary systems and nine reciprocal molten salt ternary systems containing the ions Li+, Na+, [Formula: see text], OH− are calculated from the thermodynamic properties of their binary subsystems which were obtained previously by a critical assessment of the thermodynamic data and the phase diagrams in these binary systems. Thermodynamic properties of ternary liquid phases are estimated from the binary properties by means of the Conformal Ionic Solution Theory. The ternary phase diagrams are then calculated from these thermodynamic properties by means of computer programs designed for the purpose. It is found that a ternary phase diagram can generally be calculated in this way with a maximum error about twice that of the maximum error in the binary phase diagrams upon which the calculations are based. If, in addition, some reliable ternary phase diagram measurements are available, these can be used to obtain small ternary correction terms. In this way, ternary phase diagram measurements can be smoothed and the isotherms drawn in a thermodynamically correct way. The thermodynamic approach permits experimental data to be critically assessed in the light of thermodynamic principles and accepted solution models. A critical assessment of error limits on all the calculated ternary diagrams is made, and suggestions as to which composition regions merit further experimental study are given.

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.

Phase diagram measurements and thermodynamic analysis of the PbCl2–NaCl, PbCl2–KCl, and PbCl2–KCl–NaCl systems

1985 ◽  
Vol 63 (11) ◽  
pp. 3276-3282 ◽  
Author(s):  
Armand Gabriel ◽  
Arthur D. Pelton
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Binary Data ◽  
Binary Systems ◽  
Ternary Phase Diagram ◽  
Correction Term ◽  
Cooling Curve ◽  
Mathematical Expressions ◽  
Solution Equation ◽  
Thermodynamic Phase

The phase diagrams of the PbCl2–NaCl and PbCl2–KCl systems have been measured by the cooling curve technique. In addition, a number of measurements at compositions in the ternary system PbCl2–KCl–NaCl have been made. The binary data have been analysed along with other available thermodynamic data for the binary systems in order to obtain mathematical expressions for the binary thermodynamic properties. Various estimation procedures were then used to calculate the Gibbs energy of the ternary liquid from the binary expressions, and the ternary phase diagram calculated therefrom was compared to the experimental ternary points. In the case of the Conformal Ionic Solution equation, agreement was within 3 °C at all measured points. In the case of two "geometric" estimation techniques, the Kohler and Toop equations, agreement was within 10 °C but could be brought to within 3 °C by the addition of only one small adjustable ternary correction term. The technique of coupled thermodynamic/phase diagram analysis permits a large reduction in the amount of experimental work necessary to measure the ternary diagram. In addition, the ternary thermodynamic expressions developed can be used to calculate all thermodynamic properties of the ternary liquid.

Experimental Phase Diagram of the Ternary Bi-Sn-Zn

2006 ◽  
Vol 514-516 ◽  
pp. 1682-1688
Author(s):  
M. Helena Braga ◽  
Luis Filipe Malheiros ◽  
Delfim Soares ◽  
Jorge A. Ferreira ◽  
F. Castro
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
High Temperatures ◽  
Solid Solutions ◽  
Phase Boundaries ◽  
Experimental Phase ◽  
Experimental Phase Diagram ◽  
Future Assessment ◽  
Vertical Sections ◽  
A Priority

Bi-Sn-Zn is one of the systems being used as substitute of the traditional lead solders. Therefore a deeper knowledge of its phase diagram is a priority. Due to the lack of data about the thermodynamic properties of terminal solid solutions as well as on their phase boundaries, only binary contributions were utilized and the ternary terms were ignored on the published assessments [1, 2]. Samples corresponding to several vertical sections were prepared and DTA, SEM/EDS and XRD at room and high temperatures were performed. It was concluded that ternary terms should be held in consideration in a future assessment of the system.

scholarly journals About the Reliability of CALPHAD Predictions in Multicomponent Systems

Entropy ◽  
2018 ◽  
Vol 20 (12) ◽  
pp. 899 ◽  
Author(s):  
Stéphane Gorsse ◽  
Oleg Senkov
Keyword(s):  
Phase Space ◽  
Thermodynamic Properties ◽  
Binary Systems ◽  
Thermodynamic Description ◽  
Quaternary Alloy ◽  
Intermetallic Phases ◽  
Phase Boundaries ◽  
High Entropy ◽  
Quaternary Phase ◽  
Alloy Systems

This study examines one of the limitations of CALPHAD databases when applied to high entropy alloys and complex concentrated alloys. We estimate the level of the thermodynamic description, which is still sufficient to correctly predict thermodynamic properties of quaternary alloy systems, by comparing the results of CALPHAD calculations where quaternary phase space is extrapolated from binary descriptions to those resulting from complete binary and ternary interaction descriptions. Our analysis has shown that the thermodynamic properties of a quaternary alloy can be correctly predicted by direct extrapolation from the respective fully assessed binary systems (i.e., without ternary descriptions) only when (i) the binary miscibility gaps are not present, (ii) binary intermetallic phases are not present or present in a few quantities (i.e., when the system has low density of phase boundaries), and (iii) ternary intermetallic phases are not present. Because the locations of the phase boundaries and possibility of formation of ternary phases are not known when evaluating novel composition space, a higher credibility database is still preferable, while the calculations using lower credibility databases may be questionable and require additional experimental verification. We estimate the level of the thermodynamic description which would be still sufficient to correctly predict thermodynamic properties of quaternary alloy systems. The main factors affecting the accuracy of the thermodynamic predictions in quaternary alloys are identified by comparing the results of CALPHAD calculations where quaternary phase space is extrapolated from binary descriptions to those resulting from ternary system descriptions.

Thermodynamic Properties and Phase Equilibria in the Ternary Cu-Pb-Fe System

2013 ◽  
Vol 58 (2) ◽  
pp. 541-548 ◽  
Author(s):  
B. Onderka ◽  
D. Jendrzejczyk-Handzlik ◽  
K. Fitzner
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Phase Equilibria ◽  
Thermodynamic Functions ◽  
Binary Systems ◽  
Liquid Solution ◽  
Calculated Diagram ◽  
Calculated Equilibrium ◽  
Good Agreement

Using experimental data available in the literature, two binary systems, namely Cu-Pb and Fe-Pb were recalculated. Next, accepting Cu-Fe phase diagram assessment as given by Ansara and Jansson, the ternary Cu-Fe-Pb system was analyzed. Calculated equilibrium lines and thermodynamic functions are compared with existing experimental data. Good agreement was found between the calculated diagram and the experimental results. Having the system optimized, functional dependences of the logarithms of the activity coefficients on temperature and concentrations for Cu, Fe and Pb in the liquid solution are given.

Phase diagram of the Sb–Te–I system and thermodynamic properties of SbTeI

2012 ◽  
Vol 103 (3) ◽  
pp. 290-295 ◽  
Author(s):  
Ziya S. Aliev ◽  
Mahammad B. Babanly ◽  
Andrei V. Shevelkov ◽  
Dunya M. Babanly ◽  
Jean-Claude Tedenac
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties

Phase diagram and thermodynamic properties of the LaI3–RbI binary system

Calphad ◽  
2020 ◽  
Vol 70 ◽  
pp. 101809
Author(s):  
Leszek Rycerz ◽  
Jan Kapała ◽  
Beata Salamon ◽  
Irena Szczygieł ◽  
Marcelle Gaune-Escard
Keyword(s):  
Phase Diagram ◽  
Binary System ◽  
Thermodynamic Properties

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

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