scholarly journals First principles modeling of the temperature dependent ternary phase diagram for the Cu–Pd–S system

2014 ◽  
Vol 92 ◽  
pp. 377-386 ◽  
Author(s):  
William Paul Huhn ◽  
Michael Widom ◽  
Michael C. Gao
2007 ◽  
Vol 561-565 ◽  
pp. 1899-1902 ◽  
Author(s):  
T. Tokunaga ◽  
N. Hanaya ◽  
Hiroshi Ohtani ◽  
Mitsuhiro Hasebe

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.


2016 ◽  
Vol 4 (36) ◽  
pp. 13949-13956 ◽  
Author(s):  
Alexander Page ◽  
Anton Van der Ven ◽  
P. F. P. Poudeu ◽  
Ctirad Uher

First principles calculations were used to create a pseudo-ternary phase diagram of the (Hf1−x−yZryTix)NiSn composition space.


Author(s):  
Rachel Orenstein ◽  
James P. Male ◽  
Michael Toriyama ◽  
Shashwat Anand ◽  
G. Jeffrey Snyder

A new understanding of the MgSi–MgSn miscibility gap is reached through phase boundary mapping the Mg–Si–Sn ternary phase diagram.


1984 ◽  
Vol 62 (3) ◽  
pp. 457-474 ◽  
Author(s):  
A. D. Pelton ◽  
C. W. Bale ◽  
P. L. Lin

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.


2014 ◽  
Vol 59 (4) ◽  
pp. 1393-1404 ◽  
Author(s):  
W. Wołczynski ◽  
Z. Pogoda ◽  
G. Garzeł ◽  
B. Kucharska ◽  
A. Sypien ◽  
...  

Abstract A mathematical description for the (Zn) - coating formation with the presence of flux in the zinc bath is presented. This description includes the progressive vanishing of the products of the flux disintegration. A function which expresses the flux vanishing is formulated. The solidification of some phase sub-layers in the (Zn) - coating is considered with the use of a hypothetical pseudo-ternary phase diagram Fe-Zn-flux. Some relationships are formulated to define the varying Zn - solute redistribution as observed across the sub-layers. The relationships are based on the mass balance analyzed for the coating / bath / flux system. An amount of the growing phase in a given sub-layers is also defined mathematically.


2015 ◽  
Vol 38 (6) ◽  
pp. 1073-1080 ◽  
Author(s):  
Kyeong-Sill Lee ◽  
Kwang-Joo Kim ◽  
Joachim Ulrich

1963 ◽  
Vol 9 (2) ◽  
pp. 128-136 ◽  
Author(s):  
S. Rosen ◽  
M.V. Nevitt ◽  
J.J. Barker

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