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 reassessment of Au-Pt-Sn system

2021 ◽  
Author(s):  
Jie-Qiong Hu ◽  
Ming Xie ◽  
Yongtai Chen ◽  
Jiheng Fang ◽  
Qiao Zhang
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Composition ◽  
Ternary System ◽  
First Principles ◽  
Catalytic Properties ◽  
Calphad Method ◽  
First Principles Calculations ◽  
Formation Enthalpies ◽  
Equilibrium Structures

Abstract Au-Pt-Sn alloys are a novel class of materials with promising catalytic properties. This study provides updated information on phase equilibrium structures and thermodynamics of the Au-Pt-Sn ternary system. The formation enthalpies of Au-Sn and Pt-Sn binary subsystems were predicted by first principles calculations and these values were further refined by CALPHAD method. The results obtained accurately reproduced the experimental data. The reassessed phase diagram of the Au-Pt-Sn ternary system accurately described the phase composition of several Au-Pt-Sn alloys, which is essential for further modifications of these materials.

Origins of phase separation in thermoelectric (Ti, Zr, Hf)NiSn half-Heusler alloys from first principles

2016 ◽  
Vol 4 (36) ◽  
pp. 13949-13956 ◽  
Author(s):  
Alexander Page ◽  
Anton Van der Ven ◽  
P. F. P. Poudeu ◽  
Ctirad Uher
Keyword(s):  
Phase Diagram ◽  
Phase Separation ◽  
First Principles ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Composition Space

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

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.

scholarly journals Thermodynamic Analysis of the Sn-In-Sb Ternary Phase Diagram

1999 ◽  
Vol 63 (6) ◽  
pp. 695-701 ◽  
Author(s):  
Satoru Ishihara ◽  
Hiroshi Ohtani ◽  
Takashi Saito ◽  
Kiyohito Ishida
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Analysis ◽  
Ternary Phase ◽  
Ternary Phase Diagram

scholarly journals Thermodynamic Analysis of the Mo-Nb-B Ternary Phase Diagram

2009 ◽  
Vol 73 (3) ◽  
pp. 180-188 ◽  
Author(s):  
Kenta Yamada ◽  
Hiroshi Ohtani ◽  
Mitsuhiro Hasebe
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Analysis ◽  
Ternary Phase ◽  
Ternary Phase Diagram

The Ternary Phase Diagram for Au-Ga-As Using the Flow Chart Technique

1992 ◽  
Vol 260 ◽  
Author(s):  
C. H. Mueller ◽  
P. H. Holloway ◽  
R. G. Connell
Keyword(s):  
Phase Diagram ◽  
Ternary System ◽  
Liquidus Temperature ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Class Ii ◽  
Flow Chart ◽  
Device Reliability ◽  
Equilibrium Reactions

ABSTRACTDegradation of the Au/GaAs interface during heating is a problem which limits device reliability. The “flow chart” method was used to construct the ternary Au-Ga-As phase diagram and determine the equilibrium reactions which are responsible for interfacial degradation. Interfacial degradation was correlated with the removal of Asx from the interface, which lowered the liquidus temperature and enhanced the dissolution of GaAs. The dissolution proceeds by a series of class II reactions within the Au-AuGa-GaAs ternary system and results in the incorporation of Ga into the Au phase, and growth of several AuxGay phases. However, when the processing is accomplished in a manner which prevents the interface from being depleted in As, no interfacial degradation is expected.

scholarly journals Thermodynamic Analysis of the Nb–Ti–B Ternary Phase Diagram

2009 ◽  
Vol 50 (5) ◽  
pp. 984-993 ◽  
Author(s):  
Yu Nakama ◽  
Hiroshi Ohtani ◽  
Mitsuhiro Hasebe
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Analysis ◽  
Ternary Phase ◽  
Ternary Phase Diagram

scholarly journals Thermodynamic modeling of the Bi-M (M = Ti, Cr, V) systems

2013 ◽  
Vol 49 (3) ◽  
pp. 307-313 ◽  
Author(s):  
Z. Cao ◽  
J. Xin ◽  
C. Chen ◽  
S. Liu ◽  
B. Hu ◽  
...  
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
Binary Systems ◽  
Ideal Gas ◽  
First Principles Calculations ◽  
Calphad Technique ◽  
Gas Phases ◽  
Self Consistent ◽  
The Enthalpy Of Formation ◽  
Measured Phase

The Bi-M (M = Ti, Cr, V) systems have been critically reviewed and modeled by means of the CALPHAD technique. All the intermetallics (BiTi3, BiTi2, Bi9Ti8, Bi3Ti2 and Bi2Ti) were treated as stoichiometric compounds. The enthalpy of formation at 0 K for BiTi2 was computed via first-principles calculations to assist the thermodynamic modeling. The gas phases for the Bi-Cr and Bi-V systems were treated as ideal gas. A set of self-consistent thermodynamic parameters has been finally obtained for each of these binary systems. Comparisons between the calculated and measured phase diagrams as well as first-principles calculations show that most of experimental data can be satisfactorily reproduced by the present thermodynamic descriptions.

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