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

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.

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Thermodynamic analysis of the Fe–Ti–P ternary system by incorporating first-principles calculations into the CALPHAD approach

Calphad ◽

10.1016/j.calphad.2005.09.006 ◽

2006 ◽

Vol 30 (2) ◽

pp. 147-158 ◽

Cited By ~ 38

Author(s):

Hiroshi Ohtani ◽

Naoko Hanaya ◽

Mitsuhiro Hasebe ◽

Shin-ichi Teraoka ◽

Masayuki Abe

Keyword(s):

Ternary System ◽

Thermodynamic Analysis ◽

First Principles ◽

Calphad Approach ◽

First Principles Calculations

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Thermodynamic description of the Ge–Na and Ge–K systems using the CALPHAD approach supported by first-principles calculations

Calphad ◽

10.1016/j.calphad.2012.01.004 ◽

2012 ◽

Vol 37 ◽

pp. 72-76 ◽

Cited By ~ 6

Author(s):

Yaru Wang ◽

Peisheng Wang ◽

Dongdong Zhao ◽

Biao Hu ◽

Yong Du ◽

...

Keyword(s):

First Principles ◽

Thermodynamic Description ◽

Calphad Approach ◽

First Principles Calculations

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Thermodynamic Analysis of the Fe-Mn-P Ternary Phase Diagram by Combining the First-Principles and CALPHAD Methods

Materials Science Forum ◽

10.4028/www.scientific.net/msf.561-565.1899 ◽

2007 ◽

Vol 561-565 ◽

pp. 1899-1902 ◽

Cited By ~ 7

Author(s):

T. Tokunaga ◽

N. Hanaya ◽

Hiroshi Ohtani ◽

Mitsuhiro Hasebe

Keyword(s):

Experimental Data ◽

Phase Diagram ◽

Ternary System ◽

Thermodynamic Analysis ◽

First Principles ◽

Binary Systems ◽

Ternary Phase ◽

Ternary Phase Diagram ◽

First Principles Calculations ◽

The Enthalpy Of Formation

A thermodynamic analysis of the Fe-Mn-P ternary system has been carried out using the CALPHAD method. Among the three binary systems relevant to this ternary phase diagram, the thermodynamic parameters of the Mn-P binary system were evaluated in this study. The enthalpy of formation of the binary phosphides obtained from our first-principles calculations was utilized in the present analysis to compensate for the lack of available experimental data. The thermodynamic descriptions of the Fe-Mn and Fe-P binary systems were taken from previous studies. The phase equilibria in the Fe-Mn-P ternary system were analysed based on the experimental data on the phase boundaries. The calculated phase diagrams are in agreement with the experimental results.

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Thermodynamic Analysis of Li-Intercalated Graphite by First-Principles Calculations with Vibrational and Configurational Contributions

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c08992 ◽

2021 ◽

Author(s):

Jun Haruyama ◽

Shigeharu Takagi ◽

Keiji Shimoda ◽

Iwao Watanabe ◽

Keitaro Sodeyama ◽

...

Keyword(s):

Thermodynamic Analysis ◽

First Principles ◽

First Principles Calculations ◽

Intercalated Graphite

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Thermodynamic Assessment of the Al-Cr System by Combining the First Principles and CALPHAD Methods

Materials Science Forum ◽

10.4028/www.scientific.net/msf.539-543.2407 ◽

2007 ◽

Vol 539-543 ◽

pp. 2407-2412 ◽

Cited By ~ 9

Author(s):

T. Tokunaga ◽

Hiroshi Ohtani ◽

Mitsuhiro Hasebe

Keyword(s):

Gibbs Energy ◽

First Principles ◽

Thermodynamic Assessment ◽

Equilibrium Phase ◽

Stable State ◽

Experimental Results ◽

Calphad Approach ◽

First Principles Calculations ◽

X Ray Diffraction ◽

Cr System

Thermodynamic assessment of the Al-Cr system has been carried out by incorporating first-principles calculations into the CALPHAD approach. A regular solution approximation was adopted to describe the Gibbs energy of the solution phases. The several phases appearing in the composition range between about 30 and 42 at.%Cr were treated as a single homogeneous γ-phase, based on recent experimental results, and the Gibbs energy of the γ-phase was represented using the four-sublattice model with the formula (Al,Cr)8(Al,Cr)8(Cr)12(Al)24. The calculated results enable the reproduction of experimental results on both the phase equilibria and thermochemical properties. In addition, a B2 ordered bcc phase, which was suggested to form as an equilibrium phase in a previous X-ray diffraction study, is not likely to form in either the stable state or metastable state based on our first-principles calculations.

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Thermodynamic modeling of the Na-X (X = Si, Ag, Cu, Cr) systems

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb120113024h ◽

2012 ◽

Vol 48 (2) ◽

pp. 273-282 ◽

Cited By ~ 8

Author(s):

D. Hao ◽

M. Bu ◽

Y. Wang ◽

Y. Tang ◽

Q. Gao ◽

...

Keyword(s):

Low Temperature ◽

Thermodynamic Modeling ◽

First Principles ◽

Binary Systems ◽

Experimental Information ◽

Enthalpies Of Formation ◽

Calphad Approach ◽

First Principles Calculations ◽

Self Consistent ◽

Measured Phase

The Na-X (X = Si, Ag, Cu, Cr) systems have been critically reviewed and modeled by means of the CALPHAD approach. The two compounds, NaSi and Ag2Na, are treated as stoichiometric ones. By means of first-principles calculations, the enthalpies of formation at 0 K for the LT-NaSi (low temperature form of NaSi) and Ag2Na have been computed to be -5210 and -29821.8 Jmol-1, respectively, with the desire to assist thermodynamic modeling. One set of self-consistent thermodynamic parameters is obtained for each of these binary systems. Comparisons between calculated and measured phase diagrams show that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions.

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