Computer analysis of phase diagrams and thermodynamic properties of cryolite based systems: I. The AIF3-LiF-NaF system

1980 ◽  
Vol 11 (3) ◽  
pp. 493-501 ◽  
Author(s):  
M. L. Saboungi ◽  
P. L. Lin ◽  
P. Cerisier ◽  
A. D. Pelton
Keyword(s):  
Thermodynamic Properties ◽  
Phase Diagrams ◽  
Computer Analysis

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 Phase diagrams of the LiBH4–NaBH4–KBH4 system

2017 ◽  
Vol 19 (36) ◽  
pp. 25071-25079 ◽  
Author(s):  
Erika M. Dematteis ◽  
Eugenio R. Pinatel ◽  
Marta Corno ◽  
Torben R. Jensen ◽  
Marcello Baricco
Keyword(s):  
Thermodynamic Properties ◽  
Phase Diagrams ◽  
System P

The LiBH4–NaBH4–KBH4 system was explored combining experimental and theoretical techniques to establish phase diagrams and thermodynamic properties in all temperature and composition ranges.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

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