scholarly journals Thermodynamic reassessment of the Mn-Ni-Si system

2015 ◽  
Vol 51 (2) ◽  
pp. 125-132 ◽  
Author(s):  
B. Hu ◽  
Y. Du ◽  
J.J. Yuan ◽  
Z.F. Liu ◽  
Q.P. Wang
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Diagrams ◽  
Thermodynamic Parameters ◽  
Ternary Phase ◽  
Sublattice Model ◽  
Diagram Approach ◽  
Measured Phase

Iased on the new experimental data available in the literature, the Mn-Ni-Si system has been reassessed using the CALPHAD (CALculation of PHAse Diagram) approach. Compared with the previous modeling, the ?8 and ?12 ternary phases were treated as the same phase according to the new experimental data. The Mn3Si phase was described with two sublattice model (Mn, Ni)3(Si)1. The reported new ternary phase ? was not considered in the present work. Comprehensive comparisons between the calculated and measured phase diagrams showed that a set of thermodynamic parameters of the Mn-Ni-Si system obtained in this work was more accurate than the previous one.

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.

Weldability Approach to Duplex Stainless Steels Using Multicomponent Phase Diagrams

2005 ◽  
Vol 475-479 ◽  
pp. 2765-2768 ◽  
Author(s):  
Antonio J. Ramirez ◽  
Sérgio Duarte Brandi
Keyword(s):  
Phase Diagram ◽  
Phase Transformations ◽  
Phase Diagrams ◽  
Stainless Steels ◽  
Equilibrium Phase ◽  
Duplex Stainless Steels ◽  
Pseudobinary Phase Diagram ◽  
Equilibrium Process ◽  
Diagram Approach ◽  
Joint Microstructures

Welding is a non-equilibrium process. However, some weldability issues, as the extension of the heat-affected zone (HAZ) can be addressed using equilibrium phase diagrams. The 70 wt% Fe-Cr-Ni pseudo-binary phase diagram is commonly used to establish the phase transformations during welding of duplex stainless steels. The predicted results are assumed to be reasonably good for most of the duplex stainless steels. Thermodynamic calculations were used to determine multicomponent phase diagrams and volumetric fraction of phases present as a function of temperature several commercial duplex stainless steels. Results showed that simplified pseudobinary phase diagram approach is valid to estimate welded joint microstructures only for the low alloy duplex stainless steels as UNS S32304, but phase transformations and mainly solidification paths of high alloy duplex stainless steels should predicted only using a multi-component phase diagram.

scholarly journals Thermodynamics and phase diagram calculation of the binary arsenic-tellurium system in the framework of the generalized lattice model

2021 ◽  
Vol 2052 (1) ◽  
pp. 012015
Author(s):  
N V Gerasimov ◽  
M A Zakharov
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Thermodynamic Parameters ◽  
Lattice Model ◽  
Binary Phase Diagram ◽  
Phase Diagram Calculation ◽  
Binary Phase ◽  
Good Agreement

Abstract In this work we describe how to efficiently calculate thermodynamic properties and T-x diagram of binary As-Te solution in the generalized lattice model. All the thermodynamic parameters of the As-Te solution are obtained within framework of the generalized lattice model. The binary phase diagram of As-Te system is calculated and good agreement with experimental data is obtained.

Calculated phase diagrams for activated low pressure diamond growth from C–H, C–O, and C–H–O systems

1997 ◽  
Vol 12 (12) ◽  
pp. 3250-3253 ◽  
Author(s):  
Ji-Tao Wang ◽  
Yong-Zhong Wan ◽  
David Wei Zhang ◽  
Zhi-Jie Liu ◽  
Zhong-Qiang Huang
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Diagrams ◽  
Linear Combination ◽  
Three Dimensional ◽  
Low Pressure ◽  
Diamond Growth ◽  
Growth Region ◽  
Calculated Phase ◽  
O Phase

Three-dimensional temperature (T)–pressure (P)–composition (X) phase diagrams of binary carbon-hydrogen (C–H) and carbon-oxygen (C–O) systems for activated low pressure diamond growth have been calculated. Based on an approximation of linear combination between C–H and C–O systems, a projective ternary carbonhydrogen-oxygen (C–H–O) phase diagram has also been obtained. There is always a diamond growth region in each of these phase diagrams. Once a supply of external activating energy stops, the diamond growth region will not exist. Nearly all of the reliable experimental data reported in the literature drop into the possible diamond growth region of the calculated projective ternary C–H–O phase diagram under the conditions of 0.01–100 kPa and above 700 K.

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.

Phase diagrams and thermodynamics of rare-earth-doped zirconia ceramics

2007 ◽  
Vol 79 (10) ◽  
pp. 1731-1753 ◽  
Author(s):  
Chong Wang ◽  
Matvei Zinkevich ◽  
Fritz Aldinger
Keyword(s):  
Electron Microscopy ◽  
Experimental Data ◽  
Phase Diagrams ◽  
Heat Content ◽  
X Ray Diffraction ◽  
Zirconia Ceramics ◽  
X Ray ◽  
Transmission Electron ◽  
Diagram Approach ◽  
Rare Earth Doped

Results of the comprehensive experimental and computational phase studies of the systems ZrO2-REO1.5 (RE = La, Nd, Sm, Gd, Dy, Yb) are summarized. Various experimental techniques, X-ray diffraction (XRD), scanning electron microscopy (SEM), electron probe microanalysis (EPMA), transmission electron microscopy (TEM), differential thermal analysis (DTA), and high-temperature calorimetry are employed to study the phase transformation, phase equilibria between 1400 and 1700 °C, heat content and heat capacity of the materials. A lot of contradictions in the literature are resolved, and the phase diagrams are reconstructed. Based on the experimental data obtained in this work and literature, the systems ZrO2-REO1.5 are thermodynamically optimized using the CALPHAD (CALculation of PHase Diagram) approach. Most of the experimental data are well reproduced. Based on the present experiments and calculations, some clear characteristic evolutions with the change of the ionic radius of doping element RE+3 can be concluded.

scholarly journals Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

2012 ◽  
Vol 48 (1) ◽  
pp. 123-130 ◽  
Author(s):  
C. Tang ◽  
P. Zhou ◽  
D.D. Zhao ◽  
X.M. Yuan ◽  
Y. Tang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
Calculated Phase Diagram ◽  
First Principles Calculation ◽  
Enthalpies Of Formation ◽  
First Principles Calculations ◽  
Self Consistent ◽  
Diagram Approach

The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

scholarly journals Thermodynamics and phase diagram calculation of some sections in the Ag-Bi-Sn system

2007 ◽  
Vol 72 (8-9) ◽  
pp. 901-909 ◽  
Author(s):  
Dragana Zivkovic ◽  
Iwao Katayama ◽  
Dragan Manasijevic ◽  
Hiromi Yamashita ◽  
Nada Strbac
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Phase Diagrams ◽  
Enthalpy Of Formation ◽  
Thermodynamic Functions ◽  
Excess Energy ◽  
Phase Diagram Calculation ◽  
Calculated Phase ◽  
Activity Diagrams

The thermodynamic properties and characteristic phase diagrams of some sections in the Ag-Bi-Sn system were calculated. The thermodynamic functions, such as Gibbs excess energy, activity and enthalpy of formation, were calculated using the RKM model and compared with experimental data reported in the literature. Iso-activity diagrams for all three components at 900 K have been constructed. The calculated phase diagrams of the vertical sections Sn-AgBi, Ag-BiSn and Bi-AgSn, obtained using the ThermoCalc program, were compared and confirmed with the results of DTA measurements from the present work. .

scholarly journals Phase diagram determination and thermodynamic modeling of the Cu-Mg-Si system

2016 ◽  
Vol 52 (1) ◽  
pp. 99-112 ◽  
Author(s):  
J. Zhao ◽  
J. Zhou ◽  
S. Liu ◽  
Y. Du ◽  
S. Tang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Modeling ◽  
Phase Relationship ◽  
Powder Metallurgy Method ◽  
X Ray Diffraction ◽  
Complex Phase ◽  
X Ray ◽  
Ternary Compounds ◽  
Measured Phase

13 ternary Cu-Mg-Si alloys were prepared by means of the powder metallurgy method. Phase equilibria at 500 and 700 oC of the Cu-Mg-Si system were determined using X-ray diffraction analysis (XRD). The existence of 3 ternary compounds in this system was verified: CuMgSi_Sigma (Cu16Mg6Si7), Tau (Cu3Mg2Si), and Laves ((Cu0.8Si0.2)2(Mg0.88Cu0.12)). A thermodynamic modeling for the Cu-Mg-Si system was then conducted on the basis of the experimental data obtained in this work and those critically reviewed from the literature. The complex phase relationship between Laves phase and other phases has been successfully modeled in this work. Comparisons between the calculated and the measured phase diagrams show that most of the experimental data can be reproduced by the presently obtained thermodynamic parameters.

A new 1 : 1 cocrystal of lamotrigine and 1,2,3,6-hydrophthalimide: discovery, characterization, and construction of ternary phase diagrams

CrystEngComm ◽  
2020 ◽  
Vol 22 (15) ◽  
pp. 2681-2688
Author(s):  
Wenjie Kuang ◽  
Shaochang Ji ◽  
Yufeng Wei ◽  
Jinyan Zhang ◽  
Ping Lan
Keyword(s):  
Phase Diagram ◽  
Phase Diagrams ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Ternary Phase Diagrams

A 1 : 1 cocrystal of lamotrigine (LAM) with 1,2,3,6-tetrahydrophthalimide (HPHT) was first successfully synthesized. The ternary phase diagram of the cocrystal was constructed, and its stability and dissolution were determined.

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