scholarly journals CALPHAD: Method for calculation of finite temperature thermodynamic properties for magnetic allotropes—Case study on Fe, Co and Ni

Calphad ◽  
2021 ◽  
Vol 74 ◽  
pp. 102320
Author(s):  
F. Haglöf ◽  
A. Blomqvist ◽  
A. Ruban ◽  
M. Selleby
Keyword(s):  
Thermodynamic Properties ◽  
Finite Temperature ◽  
Calphad Method

Thermodynamic Calculation of Phase Equilibria in the Mn-RE (RE=Nd, Gd, Dy) Binary Systems

2017 ◽  
Vol 898 ◽  
pp. 1036-1041
Author(s):  
M.H. Rong ◽  
S.D. Lin ◽  
Jiang Wang ◽  
H.Y. Zhou ◽  
G.H. Rao
Keyword(s):  
Magnetic Properties ◽  
Thermodynamic Properties ◽  
Phase Equilibria ◽  
Thermodynamic Calculation ◽  
Binary Systems ◽  
Ternary Systems ◽  
Experimental Information ◽  
Calphad Method ◽  
Self Consistent ◽  
Ternary Intermetallic Compounds

Ternary intermetallic compounds with rare earth elements and transition metals in the RE-Mn-X (X=Si, Ge, Sn etc.) ternary systems show interesting magnetic properties. As key sub-binary systems of the RE-Mn-X (X=Si, Ge, Sn etc.) ternary systems, the information of phase equilibria and thermodynamic properties of the Mn-RE (RE=Nd, Gd, Dy) binary systems are indispensable to explore the RE-Mn-X (X=Si, Ge, Sn etc.) alloys with better magnetic properties. In this work, the experimental data of phase equilibria and thermodynamic properties of the Mn-RE (RE=Nd, Gd, Dy) binary systems in the published literature were reviewed. Based on the available experimental information, thermodynamic calculation of phase equilibria of the Mn-RE (RE=Nd, Gd, Dy) binary systems was performed using the CALPHAD method. As a result, further experimental investigation and thermodynamic optimization would be still necessary in order to develop the self-consistent and compatible thermodynamic database of the RE-Mn-based alloy systems.

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.

Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2

Calphad ◽  
2016 ◽  
Vol 53 ◽  
pp. 72-77 ◽  
Author(s):  
Bartek Kaplan ◽  
Dominique Korbmacher ◽  
Andreas Blomqvist ◽  
Blazej Grabowski
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Finite Temperature

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.

Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions

2001 ◽  
Vol 65 (2) ◽  
pp. 193-219 ◽  
Author(s):  
A. Bosenick ◽  
M. T. Dove ◽  
E. R. Myers ◽  
E. J. Palin ◽  
C. I. Sainz-Diaz ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Phase Transitions ◽  
Thermodynamic Properties ◽  
Quantum Mechanical ◽  
Cation Ordering ◽  
Interatomic Potentials ◽  
Cation Site ◽  
Mechanical Methods ◽  
Cation Distributions

AbstractThe structural and thermodynamic properties of minerals are strongly affected by cation site-ordering processes. We describe methods to determine the main interatomic interactions that drive the ordering process, which are based on parameterizing model Hamiltonians using empirical interatomic potentials and/or ab initio quantum mechanics methods. The methods are illustrated by a number of case study examples, including Al/Si ordering in aluminosilicates, Mg/Ca ordering in garnets, simultaneous Al/Si and Mg/Al ordering in pyroxenes, micas and amphiboles, and Mg/Al non-convergent ordering in spinel using only quantum mechanical methods.

Thermodynamic Modelling of the Pd-Te-Ru System for Nuclear Waste Glasses Application

2010 ◽  
Vol 1265 ◽  
Author(s):  
Stephane Gossé ◽  
Sophie Schuller ◽  
Christine Guéneau
Keyword(s):  
Thermodynamic Properties ◽  
Nuclear Waste ◽  
Fission Products ◽  
Solubility Limit ◽  
Calphad Method ◽  
Borosilicate Glasses ◽  
Isothermal Sections ◽  
Metallic Particles ◽  
Wide Range ◽  
High Level

AbstractThe waste management process of the French nuclear spent fuels is managed by a new vitrification conditioning step. High level radioactive borosilicate glasses are melted by induction in a cold crucible to accommodate a wide range of minor actinides and fission products. Among the fission products, platinoids precipitate in the form of (Pd-Te, Ru-Rh, Ru) metallic particles in the glass. The microstructure of these phases can affect the physicochemical properties of the melt during the vitrification process. To predict the thermodynamic properties of these alloys in the glass, a database is being developed on the Pd-Rh-Ru-Te system using the Calphad method. The binary (Pd-Te, Pd-Ru, Ru-Te) and ternary (Pd-Te-Ru) systems have been modelled. The Pd-Te-Ru ternary system built by extrapolation from the binaries enables to calculate ternary isothermal sections and thermodynamic properties of the platinoid phases between 873 K and 1573 K. Solidification paths are also calculated for Pd-Te alloys representative for those observed in the glasses. The phase composition at equilibrium and the Ru solubility limit in Pd-Te alloys are also calculated.

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