A thermodynamic analysis of the calphad approach to phase stability of the transition metals

Calphad ◽  
1988 ◽  
Vol 12 (4) ◽  
pp. 337-349 ◽  
Author(s):  
A. Fernández Guillermet ◽  
Mats Hillert
Keyword(s):  
Transition Metals ◽  
Thermodynamic Analysis ◽  
Phase Stability ◽  
Calphad Approach

Thermodynamic Analysis of Phase Behavior at High Capillary Pressure

SPE Journal ◽  
2018 ◽  
Vol 23 (06) ◽  
pp. 1977-1990 ◽  
Author(s):  
Mohsen Rezaveisi ◽  
Kamy Sepehrnoori ◽  
Gary A. Pope ◽  
Russell T. Johns
Keyword(s):  
Phase Behavior ◽  
Capillary Pressure ◽  
Thermodynamic Analysis ◽  
Phase Stability ◽  
Tangent Plane ◽  
General Purpose ◽  
Distance Method ◽  
Capillary Equilibrium ◽  
Production Behavior ◽  
Reservoir Simulator

Summary High capillary pressure has a significant effect on the phase behavior of fluid mixtures. The capillary pressure is high in unconventional reservoirs because of the small pores in the rock, so understanding the effect of capillary pressure on phase behavior is necessary for reliable modeling of unconventional shale-gas and tight-oil reservoirs. As the main finding of this paper, first we show that the tangent-plane-distance method cannot be used to determine phase stability and present a rigorous thermodynamic analysis of the problem of phase stability with capillary pressure. Second, we demonstrate that there is a maximum capillary pressure (Pcmax) where calculation of capillary equilibrium using bulk-phase thermodynamics is possible and derive the necessary equations to obtain this maximum capillary pressure. We also briefly discuss the implementation of the capillary equilibrium in a general-purpose compositional reservoir simulator. Two simulation case studies for synthetic gas condensate reservoirs were performed to illustrate the influence of capillary pressure on production behavior for the fluids studied.

scholarly journals Thermodynamic analysis of copper(I) sulfide chlorination by calcium chloride in the presence of oxygen

1999 ◽  
Vol 64 (5-6) ◽  
pp. 365-374 ◽  
Author(s):  
Rajko Vracar ◽  
Katarina Cerovic
Keyword(s):  
Calcium Chloride ◽  
Thermodynamic Analysis ◽  
Chemical Reactions ◽  
Phase Stability ◽  
Log P ◽  
Temperature Range ◽  
Stability Diagrams

This paper presents a thermodynamic analysis of possible, but insufficiently studied, chemical reactions occurring during the chlorination of copper(I) sulfide by calcium chloride in the presence of oxygen. It formed the basis for assessing the probability and priority of their occurrence. Phase stability diagrams have been plotted for the Cu-S-O-Cl system in the coordinates log p(S2)-log p(O2)-log p(Cl2) in the temperature range from 473 to 773 K.

Thermodynamic analysis of phase stability of nanocrystalline titania

1998 ◽  
Vol 8 (9) ◽  
pp. 2073-2076 ◽  
Author(s):  
Hengzhong Zhang ◽  
Jillian F. Banfield
Keyword(s):  
Thermodynamic Analysis ◽  
Phase Stability ◽  
Nanocrystalline Titania

scholarly journals Kohn Anomaly and Phase Stability in Group VB Transition Metals

Computation ◽  
2018 ◽  
Vol 6 (2) ◽  
pp. 29 ◽  
Author(s):  
Alexander Landa ◽  
Per Söderlind ◽  
Ivan Naumov ◽  
John Klepeis ◽  
Levente Vitos
Keyword(s):  
Transition Metals ◽  
Phase Stability

Magnetic phase stability of transition metals doped (4,4) AlN nanosheet

2020 ◽  
Vol 497 ◽  
pp. 166028 ◽  
Author(s):  
Mehrzad Beyranvand ◽  
Tayebeh Movlarooy ◽  
Fatemeh Badieian Baghsiyahi
Keyword(s):  
Transition Metals ◽  
Phase Stability ◽  
Magnetic Phase

Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach

2007 ◽  
Vol 539-543 ◽  
pp. 2413-2418 ◽  
Author(s):  
Hiroshi Ohtani ◽  
N. Hanaya ◽  
Mitsuhiro Hasebe
Keyword(s):  
Phase Diagrams ◽  
Thermodynamic Analysis ◽  
First Principles ◽  
Experimental Information ◽  
Full Potential ◽  
Calphad Approach ◽  
First Principles Calculations ◽  
Plane Wave Method ◽  
Ternary Phase Diagrams ◽  
High Degree

A thermodynamic analysis of the Fe−M−P (M = Nb, Ti) ternary system has been performed by combining first-principles calculations with the CALPHAD approach. Because of the lack of experimental information available, thermodynamic properties of orthorhombic anti-PbCl2-type FeMP were evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis. Applying this procedure, the phase diagrams of the Fe−M−P ternary phase diagrams whose contents are uncertain so far were calculated with a high degree of probability. Phase diagrams for high-purity ferritic stainless steels obtained following the same procedure are also presented.

Evaluation of Solubility Limit of Carbon in Ni3AlC1-x

2011 ◽  
Vol 1295 ◽  
Author(s):  
Hideki Hosoda ◽  
Tomonari Inamura
Keyword(s):  
Transition Metals ◽  
Carbon Content ◽  
Phase Stability ◽  
Solid Solubility ◽  
Strain Energy ◽  
Chemical Interaction ◽  
Solubility Limit ◽  
Covalent Bonding ◽  
Attractive Interaction ◽  
Maximum Solid Solubility

ABSTRACTIn order to clarify the phase stability of E21-type intermetallic carbides, the maximum solid solubility of carbon in Ni3AlC1-x was evaluated by taking into account the strain energy and the chemical energy for the formation of the Ni6C cluster (EM6C). It was found that the maximum carbon content calculated was 0 at.%C at EM6C≥0, 3.5 at.%C at EM6C = -5 kJ/mol, 6.5 at.%C at EM6C = -10 kJ/mol, 10 at.%C at EM6C = -15 kJ/mol and 13 at.%C at EM6C = -20 kJ/mol, respectively. Experimentally determined maximum carbon contents in Ni3Al in the literature can be explained when EM6C is ranged from -5 to -15 kJ/mol, and the solid solubility is found to be sensitive to EM6C. The attractive interaction between Ni and C seems to be due to covalent bonding. Similar attractive chemical interaction between transition metals and carbon must stabilize E21 phases.

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