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

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

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb171121004h ◽

2018 ◽

Vol 54 (2) ◽

pp. 161-167 ◽

Cited By ~ 1

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.

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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 modeling of the Sc-Zn system coupled with first-principles calculation

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb110909017t ◽

2012 ◽

Vol 48 (1) ◽

pp. 123-130 ◽

Cited By ~ 4

Author(s):

C. Tang ◽

P. Zhou ◽

D.D. Zhao ◽

X.M. Yuan ◽

Y. Tang ◽

...

Keyword(s):

Experimental Data ◽

Phase Diagram ◽

Thermodynamic Modeling ◽

First Principles ◽

Calculated Phase Diagram ◽

First Principles Calculation ◽

Enthalpies Of Formation ◽

First Principles Calculations ◽

Self Consistent ◽

Diagram Approach

The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

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First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems

Calphad ◽

10.1016/j.calphad.2014.04.003 ◽

2014 ◽

Vol 46 ◽

pp. 237-248 ◽

Cited By ~ 13

Author(s):

Bi-Cheng Zhou ◽

Shun-Li Shang ◽

Zi-Kui Liu

Keyword(s):

Thermodynamic Modeling ◽

First Principles ◽

First Principles Calculations

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First-principles Study of the Electronic Structure and Local Moment Interactions in PuAm Alloy

MRS Proceedings ◽

10.1557/proc-1104-nn02-08 ◽

2008 ◽

Vol 1104 ◽

Author(s):

Myung Joon Han ◽

Xiangang Wan ◽

Sergej Y Savrasov

Keyword(s):

Electronic Structure ◽

First Principles ◽

Local Density ◽

Exchange Interactions ◽

Kondo Lattice ◽

First Principles Calculations ◽

Correlation Effects ◽

Self Consistent ◽

5F Electrons ◽

Zero Moment

AbstractExpected to provide a clue about the origin of zero moment in the bulk phase of Plutonium, Pu1-xAmx alloys have attracted a great attention, in which upon doping the system transforms from the Kondo lattice to the diluted impurity limit. To understand the electronic structure and the magnetic properties of Pu in different crystal environments, we performed fully self-consistent first-principles calculations of the PuAm system based on the local density approximation (LDA) combined with static (LDA+U) and dynamic corrections (LDA+DMFT) for on-site electron correlations. The electronic structure strongly depends on the level of approximation for correlation effects. The exchange interactions between Pu 5f electrons and the Kondo screening strength were estimated and compared, which provide a new insight to Pu magnetism.

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