Thermodynamic Assessment of the Cu-B System Supported by Key Experiment and First-Principles Calculations

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 assessment of the Ga–X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations

Calphad ◽

10.1016/j.calphad.2013.09.002 ◽

2013 ◽

Vol 43 ◽

pp. 52-60 ◽

Cited By ~ 2

Author(s):

Xi Li ◽

Kaiming Cheng ◽

Xiaoming Yuan ◽

Dongdong Zhao ◽

Jinghua Xin ◽

...

Keyword(s):

First Principles ◽

Thermodynamic Assessment ◽

First Principles Calculations

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Thermodynamic assessment of the Sn–Sr system supported by first-principles calculations

Thermochimica Acta ◽

10.1016/j.tca.2011.11.026 ◽

2012 ◽

Vol 529 ◽

pp. 74-79 ◽

Cited By ~ 6

Author(s):

Jingrui Zhao ◽

Yong Du ◽

Lijun Zhang ◽

Aijun Wang ◽

Liangcai Zhou ◽

...

Keyword(s):

First Principles ◽

Thermodynamic Assessment ◽

First Principles Calculations

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First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system

Calphad ◽

10.1016/j.calphad.2009.05.002 ◽

2009 ◽

Vol 33 (3) ◽

pp. 561-569 ◽

Cited By ~ 6

Author(s):

J.S. Wang ◽

S. Jin ◽

W.J. Zhu ◽

H.Q. Dong ◽

X.M. Tao ◽

...

Keyword(s):

Ternary System ◽

First Principles ◽

Thermodynamic Assessment ◽

First Principles Calculations

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Thermodynamic assessment of the Sr–In and Sr–Bi systems supported by first-principles calculations

Calphad ◽

10.1016/j.calphad.2013.12.001 ◽

2014 ◽

Vol 45 ◽

pp. 49-54 ◽

Cited By ~ 5

Author(s):

Yao Wang ◽

Jinghua Xin ◽

Chong Chen ◽

Shuhong Liu ◽

Biao Hu ◽

...

Keyword(s):

First Principles ◽

Thermodynamic Assessment ◽

First Principles Calculations

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Thermodynamic assessment of the V–Zn system supported by key experiments and first-principles calculations

Calphad ◽

10.1016/j.calphad.2009.12.003 ◽

2010 ◽

Vol 34 (1) ◽

pp. 75-80 ◽

Cited By ~ 9

Author(s):

Keke Chang ◽

Yong Du ◽

Weihua Sun ◽

Honghui Xu ◽

LiangCai Zhou

Keyword(s):

First Principles ◽

Thermodynamic Assessment ◽

First Principles Calculations

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Thermodynamic assessment of the Pb-Sr system

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb170302013z ◽

2017 ◽

Vol 53 (3) ◽

pp. 179-187 ◽

Cited By ~ 1

Author(s):

H. Zhang ◽

C. Zhang ◽

W.W. Wang ◽

Y. Du ◽

P. Zhou ◽

...

Keyword(s):

First Principles ◽

Thermodynamic Assessment ◽

Thermodynamic Description ◽

Experimental Information ◽

Enthalpies Of Formation ◽

First Principles Calculations ◽

Exponential Polynomials ◽

Self Consistent ◽

Five Phases ◽

Measured Phase Diagram

The Pb-Sr system has been critically reviewed and modeled by means of the CALPHAD (CALculation of PHAse Diagrams) approach. It contains seven stoichiometric compounds, i.e. SrPb3, Sr3Pb5, Sr2Pb3, SrPb, Sr5Pb4, Sr5Pb3 and Sr2Pb, in which the SrPb3 and Sr2Pb phases melt congruently, and the other five phases form via peritectic reactions. The enthalpies of formation for the intermetallic compounds at 0 K are provided by first-principles calculations. The liquid, fcc and bcc phases are modeled as substitutional solution phases. Both Redlich-Kister and exponential polynomials are used to describe the excess Gibbs energy of the liquid. Two sets of self-consistent thermodynamic parameters are obtained by considering reliable experimental data and the computed enthalpies of formation. Comprehensive comparisons between the calculated and measured phase diagram and thermodynamic data show that the experimental information is satisfactorily accounted for by the present thermodynamic description.

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