Thermodynamics and phase relationships of transition metal-sulfur systems: Part III. Thermodynamic properties of the Fe-S liquid phase and the calculation of the Fe-S phase diagram

1979 ◽  
Vol 10 (1) ◽  
pp. 103-108 ◽  
Author(s):  
R. C. Sharma ◽  
Y. A. Chang
Keyword(s):  
Phase Diagram ◽  
Liquid Phase ◽  
Transition Metal ◽  
Thermodynamic Properties ◽  
S Phase ◽  
Phase Relationships

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.

scholarly journals Phase Behavior in NaSiCON Electrolytes and Electrodes

2020 ◽  
Author(s):  
Zeyu Deng ◽  
Gopalakrishnan Sai Gautam ◽  
Sanjeev Krishna Kolli ◽  
Jean-Nöel Chotard ◽  
Anthony K. Cheetham ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Phase Separation ◽  
Transition Metal ◽  
Thermodynamic Properties ◽  
Solid Electrolyte ◽  
Phase Behavior ◽  
Density Functional ◽  
Electrode Materials ◽  
Density Functional Theory Calculations ◽  
Rhombohedral Structure

<p>The replacement of the presently used liquid electrolytes by a non-flammable solid electrolyte is an important avenue to create safer batteries. The Natrium Superionic CONductor<b> </b>(NaSiCON) Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> (0 < x < 3) that displays high bulk ionic conductivity and good stability towards other NaSiCON-based electrodes is a good solid electrolyte in NaSiCON-based batteries. Despite the sizeable share of research on Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub>, the structural and thermodynamic properties of NaSiCON require better understanding for more efficient synthesis and optimization as a solid electrolyte, which often follows chemical intuition. Here, we analyze the thermodynamic properties of the NaSiCON electrolyte by constructing the Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> phase diagram, based on density functional theory calculations, a cluster expansion framework, and Monte Carlo simulations. Specifically, we build the phase diagram as a function of temperature and composition (0 < x < 3) for the high-temperature rhombohedral structure, which has been also observed in several positive electrode materials, such as Na<sub>3</sub>Ti<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>, Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> and Na<sub>3</sub>Cr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>. Through the phase diagram, we identify the concentration domains providing the highest Na<sup>+</sup>-ion conductivity and previously unreported phase-separation behavior across three different single-phase regions. Further, we note the similarities in the phase behavior between Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> and other NaSiCON-based mono-transition metal electrodes and discuss the potential competition between thermodynamics and kinetics in experimentally observed phase separation. Our work is an important addition in understanding the thermodynamics of NaSiCON-based materials and in the development of inexpensive Na-ion batteries. From our results we propose that the addition of SiO<sub>4</sub><sup>4–</sup> moieties to single-transition metal NaSiCON-phosphate-based electrodes will slow significantly the kinetics toward phase separation. </p>

Modeling of the Thermodynamics of the Pseudobinary RbCl-GdCl3 System

2007 ◽  
Vol 62 (5-6) ◽  
pp. 270-274 ◽  
Author(s):  
Iwona Rutkowska ◽  
Jan Kapała
Keyword(s):  
Mass Spectrometry ◽  
Phase Diagram ◽  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Optimization Procedure ◽  
Calphad Method ◽  
Knudsen Effusion ◽  
Gibbs Energies ◽  
Liquid Phases ◽  
Knudsen Effusion Mass Spectrometry

The Gibbs energies of formation of the pseudobinary compounds Rb3GdCl6(s) and RbGd2Cl7(s) from the constituent metal halides, determined by Knudsen effusion mass spectrometry, were compared with the thermodynamic properties of the solid and liquid phases of the RbCl-GdCl3 system, obtained by different methods. The compatibility of the results obtained in this work for pseudobinary compounds with literature data was assessed by an optimization procedure using the CALPHAD method. The liquid phase in the RbCl-GdCl3 system was described by the associate model. The phase diagram, thermodynamic functions of mixing of the system studied, and the Gibbs energies of formation of the pseudobinary compounds: Rb2GdCl5(s), Rb3GdCl6(s), and RbGd2Cl7(s) resulted from this optimization procedure.

scholarly journals Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes

2020 ◽  
Author(s):  
Zeyu Deng ◽  
Gopalakrishnan Sai Gautam ◽  
Sanjeev Krishna Kolli ◽  
Jean-Nöel Chotard ◽  
Anthony K. Cheetham ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Phase Separation ◽  
Transition Metal ◽  
Thermodynamic Properties ◽  
Solid Electrolyte ◽  
Phase Behavior ◽  
Density Functional ◽  
Electrode Materials ◽  
Density Functional Theory Calculations ◽  
Rhombohedral Structure

<p>The replacement of the presently used liquid electrolytes by a non-flammable solid electrolyte is an important avenue to create safer batteries. The Natrium Superionic CONductor<b> </b>(NaSiCON) Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> (0 < x < 3) that displays high bulk ionic conductivity and good stability towards other NaSiCON-based electrodes is a good solid electrolyte in NaSiCON-based batteries. Despite the sizeable share of research on Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub>, the structural and thermodynamic properties of NaSiCON require better understanding for more efficient synthesis and optimization as a solid electrolyte, which often follows chemical intuition. Here, we analyze the thermodynamic properties of the NaSiCON electrolyte by constructing the Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> phase diagram, based on density functional theory calculations, a cluster expansion framework, and Monte Carlo simulations. Specifically, we build the phase diagram as a function of temperature and composition (0 < x < 3) for the high-temperature rhombohedral structure, which has been also observed in several positive electrode materials, such as Na<sub>3</sub>Ti<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>, Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> and Na<sub>3</sub>Cr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>. Through the phase diagram, we identify the concentration domains providing the highest Na<sup>+</sup>-ion conductivity and previously unreported phase-separation behavior across three different single-phase regions. Further, we note the similarities in the phase behavior between Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> and other NaSiCON-based mono-transition metal electrodes and discuss the potential competition between thermodynamics and kinetics in experimentally observed phase separation. Our work is an important addition in understanding the thermodynamics of NaSiCON-based materials and in the development of inexpensive Na-ion batteries. From our results we propose that the addition of SiO<sub>4</sub><sup>4–</sup> moieties to single-transition metal NaSiCON-phosphate-based electrodes will slow significantly the kinetics toward phase separation. </p>

scholarly journals Diagram Fase dan Sifat Termodinamik Campuran Biner Ketoprofen-Asam Suksinat

2018 ◽  
Vol 19 (2) ◽  
pp. 99
Author(s):  
Yudi Wicaksono ◽  
Dwi Setyawan ◽  
S. Siswandono
Keyword(s):  
Phase Diagram ◽  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Succinic Acid ◽  
Binary Mixtures ◽  
Equilibrium Phase ◽  
Heat Of Fusion ◽  
Eutectic System ◽  
Eutectic Type ◽  
Solid Liquid

The equilibrium phase diagram and thermodynamic properties of a mixture of drugs and additives are information related to various possible interaction processes between components. Therefore, we conducted a study of the phase diagrams and thermodynamic properties of binary mixtures of ketoprofen-succinic acid to estimate the types of interactions that may occur between these materials. The solid-liquid phase diagram of ketoprofen-succinic acid binary mixtures was determined by differential scanning calorimetry and composition of eutectic system was determined accurately using a Tamman diagram. The measurement of binary mixtures of ketoprofen-succinic acid with differential scanning calorimeter obtained the value of melting temperature and heat of fusion of ketoprofen- succinic acid system. The solid-liquid phase diagram of ketoprofen- succinic acid showed the formation of eutectic type phase diagram. The Tamman diagram showed accurately composition of the eutectic system of the Kp-SA binary mixtures at the mole fraction of Kp 0.87 and temperature 96.9oC.Keywords: ketoprofen, phase diagram, eutectic system, Tamman diagram

Thermodynamic descriptions of the Cu–Zn system

2008 ◽  
Vol 23 (1) ◽  
pp. 258-263 ◽  
Author(s):  
Wojciech Gierlotka ◽  
Sinn-wen Chen
Keyword(s):  
Phase Diagram ◽  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Alloy System ◽  
Experimental Information ◽  
Calphad Method ◽  
Body Centered Cubic ◽  
Binary Alloy System ◽  
Bcc Phase ◽  
Good Agreement

Cu–Zn is an important binary alloy system. In the interested temperature range from 300 to 1500 K, there are eight phases, liquid, Cu, β, β′, γ, δ, ϵ, and Zn phases. The thermodynamic descriptions of the Cu–Zn system are reassessed using the CALPHAD method. A new description of liquid phase and simplified description of body-centered cubic (bcc) phase are proposed. Good agreement has been found among the calculated thermodynamic properties, phase diagram, and the experimental information.

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys
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