First-principles investigation of L10-disorder phase equilibria of Fe–Ni, –Pd, and –Pt binary alloy systems

2004 ◽  
Vol 383 (1-2) ◽  
pp. 23-31 ◽  
Author(s):  
Tetsuo Mohri ◽  
Ying Chen
Keyword(s):  
Phase Equilibria ◽  
Binary Alloy ◽  
First Principles ◽  
Alloy Systems

scholarly journals Calculated mixing enthalpies of 11 IIB-IVB and IIB-VB binary alloy systems using a subregular model

2010 ◽  
Vol 46 (2) ◽  
pp. 141-151 ◽  
Author(s):  
Z. Bangwei ◽  
S. Xiaolin ◽  
L. Shuzhi ◽  
Y. Xiaojian ◽  
X. Haowen
Keyword(s):  
Binary Alloy ◽  
First Principles ◽  
Theoretical Calculations ◽  
Points Of View ◽  
Group B ◽  
Miedema Theory ◽  
First Time ◽  
Subregular Model ◽  
Mixing Enthalpies ◽  
Alloy Systems

There have been no theoretical calculations of the mixing enthalpies for group B metal alloy systems using the famous Miedema theory or from first principles. Therefore such systematic calculations for the 11 group IIB?IVB and IIB?VB binary alloy systems are performed for the first time using a subregular model. The results show that the agreement between the calculations and experimental data is pretty good and could be accepted from the theoretical or experimental points of view. It can be concluded from the results that the subregular model can be used for calculating the mixing enthalpies of the group B alloy systems, at least for the IIB?IVB and IIB?VB alloy systems.

First-principles investigation of the Cu–Ni, Cu–Pd, and Ni–Pd binary alloy systems

2015 ◽  
Vol 57 ◽  
pp. 41-50 ◽  
Author(s):  
J. Teeriniemi ◽  
P. Taskinen ◽  
K. Laasonen
Keyword(s):  
Binary Alloy ◽  
First Principles ◽  
Alloy Systems

[P117] First-principles-CALPHAD investigation of the Cu-Ni-Pd binary alloy systems

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 410 ◽  
Author(s):  
Juhani Teeriniemi ◽  
Kari Laasonen ◽  
Pekka Taskinen
Keyword(s):  
Binary Alloy ◽  
First Principles ◽  
Alloy Systems

Reactions in solution

2018 ◽  
Author(s):  
Dennis Sherwood ◽  
Paul Dalby
Keyword(s):  
Phase Equilibria ◽  
Gas Phase ◽  
First Principles ◽  
Unique Feature ◽  
Life Sciences ◽  
Equilibrium Mixture ◽  
Second Law ◽  
Ideal Solution ◽  
Coupled Reactions ◽  
Definition Of

Another key chapter, examining reactions in solution. Starting with the definition of an ideal solution, and then introducing Raoult’s law and Henry’s law, this chapter then draws on the results of Chapter 14 (gas phase equilibria) to derive the corresponding results for equilibria in an ideal solution. A unique feature of this chapter is the analysis of coupled reactions, once again using first principles to show how the coupling of an endergonic reaction to a suitable exergonic reaction results in an equilibrium mixture in which the products of the endergonic reaction are present in much higher quantity. This demonstrates how coupled reactions can cause entropy-reducing events to take place without breaking the Second Law, so setting the scene for the future chapters on applications of thermodynamics to the life sciences, especially chapter 24 on bioenergetics.

DTA application in researches on phase equilibria in alloy systems

1979 ◽  
Vol 28 (1) ◽  
pp. 113-119 ◽  
Author(s):  
R. Capelli ◽  
S. Delfino ◽  
A. Saccone ◽  
A. Borsese ◽  
R. Ferro
Keyword(s):  
Phase Equilibria ◽  
Alloy Systems

scholarly journals A thermodynamic description of metastable c-TiAlZrN coatings with triple spinodally decomposed domains

2017 ◽  
Vol 53 (2) ◽  
pp. 85-93 ◽  
Author(s):  
J. Zhou ◽  
L. Zhang ◽  
L. Chen ◽  
Y. Du ◽  
Z.K. Liu
Keyword(s):  
Experimental Data ◽  
Phase Equilibria ◽  
First Principles ◽  
Thermodynamic Description ◽  
Quantitative Description ◽  
Experimental Phase Equilibria ◽  
Free Energies ◽  
Calphad Technique ◽  
Important Input ◽  
Good Agreement

A critical thermodynamic assessment of the metastable c-TiAlZrN coatings, which are reported to spinodally decompose into triple domains, i.e., c-TiN, c-AlN, and c-ZrN, was performed via the CALculation of PHAse Diagram (CALPHAD) technique based on the limited experimental data as well as the first-principles computed free energies. The metastable c-TiAlZrN coatings were modeled as a pseudo-ternary phase consisting of c-TiN, c-AlN and c-ZrN species, and described using the substitutional solution model. The thermodynamic descriptions for the three boundary binaries were directly taken from either the CALPHAD assessment or the first-principles results available in the literature except for a re-adjustment of the pseudo-binary c-AlN/c-ZrN system based on the experimental phase equilibria in the pseudo-ternary system. The good agreement between the calculated phase equilibria and the experimental data over the wide temperature range was obtained, validating the reliability of the presently obtained thermodynamic descriptions for the c-TiAlZrN system. Based on the present thermodynamic description, different phase diagrams and thermodynamic properties can be easily predicted. It is anticipated that the present thermodynamic description of the metastable c-TiAlZrN coatings can serve as the important input for the later quantitative description of the microstructure evolution during service life.

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