scholarly journals Thermodynamic description of the C-Ge and C-Mg systems

2010 ◽  
Vol 46 (1) ◽  
pp. 97-103 ◽  
Author(s):  
B. Hu ◽  
Y. Du ◽  
H. Xu ◽  
W. Sun ◽  
W.W. Zhang ◽  
...  
Keyword(s):  
Thermodynamic Parameters ◽  
Enthalpy Of Formation ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
Thermodynamic Description ◽  
Calphad Method ◽  
Thermodynamic Calculations ◽  
First Principles Calculation ◽  
System A ◽  
The Enthalpy Of Formation

The thermodynamic modeling for the C-Ge and C-Mg systems is performed by the CALPHAD method. The enthalpy of formation for Mg2C3, the experimental value of which is not available in the literature, is obtained via first-principles calculation to refine the thermodynamic modeling of the C-Mg system. A comparison of the thermodynamic calculations with the available literature data shows that the presently obtained two sets of thermodynamic parameters for the C-Ge and C-Mg systems can well describe the these two systems.

First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System

2010 ◽  
Vol 26 (4) ◽  
pp. 317-326 ◽  
Author(s):  
Y.J. Yang ◽  
X.M. Tao ◽  
W.J. Zhu ◽  
Z.H. Long ◽  
H.S. Liu ◽  
...  
Keyword(s):  
Ternary System ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculation

A combined first-principles calculation and thermodynamic modeling of the F–K–Na system

2006 ◽  
Vol 418 (1-2) ◽  
pp. 161-171 ◽  
Author(s):  
Shengjun Zhang ◽  
Carl Brubaker ◽  
Chao Jiang ◽  
Mei Yang ◽  
Yu Zhong ◽  
...  
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculation

Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method

2008 ◽  
Vol 463 (1-2) ◽  
pp. 294-301 ◽  
Author(s):  
Hui Zhang ◽  
Yi Wang ◽  
Shunli Shang ◽  
Long-Qing Chen ◽  
Zi-Kui Liu
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
Calphad Method

First-principles determination of the enthalpy of formation of Mn–Si phases

2014 ◽  
Vol 188 ◽  
pp. 49-52 ◽  
Author(s):  
Alexandre Berche ◽  
Jean-Claude Tédenac ◽  
Philippe Jund
Keyword(s):  
Enthalpy Of Formation ◽  
First Principles ◽  
The Enthalpy Of Formation

[P61] Thermodynamic modeling of the Sc-Si and Al-Sc-Si systems supported by experiments and first-principles calculation

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 393
Author(s):  
Aning Qin ◽  
Dandan Liu ◽  
Chong Chen ◽  
Shuhong Liu ◽  
Jiong Wang ◽  
...  
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations

2018 ◽  
Vol 54 (2) ◽  
pp. 161-167 ◽  
Author(s):  
Z. Hu ◽  
C. Huang ◽  
J. Tu ◽  
Y. Huang ◽  
A. Dong
Keyword(s):  
Intermetallic Compounds ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
Regular Solution Model ◽  
Calphad Method ◽  
Enthalpies Of Formation ◽  
Thermodynamic Optimization ◽  
First Principles Calculations ◽  
Self Consistent ◽  
Good Agreement

Based on an assessment of the phase equilibria and thermodynamic data in the literature, the thermodynamic modeling of the In?Sc and In?Y systems was carried out by means of the calculation of phase diagram (CALPHAD) method supported by first-principles calculations. The solution phases, i.e., liquid, (In), (?Sc), (?Sc), (?Y) and (?Y), were modeled with the substitutional regular solution model. Ten intermetallic compounds, including InSc3, InSc2, In4Sc5, InSc, In2Sc, In3Sc, InY2, InY, In5Y3, and In3Y were described as stoichiometric phases, while In3Y5 was modeled with a sublattice model with respect to its homogeneity range. The enthalpies of formation of the intermetallic compounds at 0 K were computed using firstprinciple calculations and were used as input for the thermodynamic optimization. A set of self-consistent thermodynamic parameters for both the In?Sc and In?Y systems were obtained and the calculated phase diagrams are in good agreement with the experimental data.

First-principles calculation aided thermodynamic modeling of the Mo–Re system

2010 ◽  
Vol 18 (4) ◽  
pp. 574-581 ◽  
Author(s):  
Ying Yang ◽  
Chuan Zhang ◽  
Shuanglin Chen ◽  
Dane Morgan ◽  
Y. Austin Chang
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Thermodynamic modeling of the Bi-M (M = Ti, Cr, V) systems

2013 ◽  
Vol 49 (3) ◽  
pp. 307-313 ◽  
Author(s):  
Z. Cao ◽  
J. Xin ◽  
C. Chen ◽  
S. Liu ◽  
B. Hu ◽  
...  
Keyword(s):  
Thermodynamic Modeling ◽  
First Principles ◽  
Binary Systems ◽  
Ideal Gas ◽  
First Principles Calculations ◽  
Calphad Technique ◽  
Gas Phases ◽  
Self Consistent ◽  
The Enthalpy Of Formation ◽  
Measured Phase

The Bi-M (M = Ti, Cr, V) systems have been critically reviewed and modeled by means of the CALPHAD technique. All the intermetallics (BiTi3, BiTi2, Bi9Ti8, Bi3Ti2 and Bi2Ti) were treated as stoichiometric compounds. The enthalpy of formation at 0 K for BiTi2 was computed via first-principles calculations to assist the thermodynamic modeling. The gas phases for the Bi-Cr and Bi-V systems were treated as ideal gas. A set of self-consistent thermodynamic parameters has been finally obtained for each of these binary systems. Comparisons between the calculated and measured phase diagrams as well as first-principles calculations show that most of experimental data can be satisfactorily reproduced by the present thermodynamic descriptions.

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