Paper Titles

Phase-Field Modeling of the Microstructure Evolutions in Fe-Cu Base Alloys
p.2383

A Thermodynamic Description of the Al-Ir System
p.2389

Free Energy Calculations of Precipitate Nucleation
p.2395

Abnormal Grain Growth Topology and Kinetics
p.2401

Thermodynamic Assessment of the Al-Cr System by Combining the First Principles and CALPHAD Methods
p.2407

Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach
p.2413

Modeling of HCP/D0₁₉, D0₁₉/L1₀, BCC/B2 Phase Equilibria in a Ti-Al System by the CVM-CALPHAD Method
p.2419

Theoretical Study of Glass Transition Based on Cluster Variation Method
p.2425

Computer Simulation of the Precipitate Evolution during Industrial Heat Treatment of Complex Alloys
p.2431

HomeMaterials Science ForumMaterials Science Forum Vols. 539-543Thermodynamic Assessment of the Al-Cr System by...

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

Article Preview

Abstract:

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.

You might also be interested in these eBooks

THERMEC 2006

Info:

Periodical:

Materials Science Forum (Volumes 539-543)

Pages:

2407-2412

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.539-543.2407

Citation:

Cite this paper

Online since:

March 2007

Authors:

T. Tokunaga, Hiroshi Ohtani, Mitsuhiro Hasebe

Keywords:

Aluminium-Chromium, CALPHAD, First-Principle Calculations, Phase Equilibrium

Export:

RIS, BibTeX

Price:

Permissions:

Request Permissions

[1] J.L. Murray: J. Phase Equilib. Vol. 19 (1998), p.368.

[2] W. Köster, E. Wachtel and K. Grube: Z. Metallkd. Vol. 54 (1963), p.393.

[3] K. Mahdouk and J. -C. Gachon: J. Phase Equilib. Vol. 21 (2000), p.157.

[4] B. Grushko, E. Kowalska-Strzęciwilk, B. Przepiórzyński and M. Surowiec: J. Alloy. Compd. Vol. 402 (2005), p.98.

DOI: 10.1016/j.jallcom.2005.04.144

[5] T. Helander and O. Tolochko: J. Phase Equilib. Vol. 20 (1999), p.57.

[6] N. Saunders and A.P. Miodownik: CALPHAD, A Comprehensive Guide (Elsevier Science Ltd., Oxford, UK 1998).

[7] N. Saunders and V.G. Rivlin: Mater. Sci. Technol. Vol. 2 (1986), p.521.

[8] Z.W. Lu, S. -H. Wei, A. Zunger, S. Frota-Pessoa and L.G. Ferreira: Phys. Rev. B Vol. 44 (1991), p.512.

[9] S. Curtarolo, D. Morgan and G. Ceder: CALPHAD Vol. 29 (2005), p.163.

[10] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka and J. Luitz: WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Techn. Universität Wien, Austria 2002).

[11] J.P. Perdew, K. Burke and Y. Wang: Phys. Rev. B Vol. 54 (1996), p.16533.

[12] J.W.D. Connolly and A.R. Williams: Phys. Rev. B Vol. 27 (1983), p.5169.

[13] M.H.F. Sluiter, Y. Watanabe, D. de Fontaine and Y. Kawazoe: Phys. Rev. B Vol. 53 (1996), p.6137.

[14] R. Kikuchi: Phys. Rev. Vol. 81 (1951), p.988.

[15] A.T. Dinsdale: CALPHAD Vol. 15 (1991), p.317.

[16] M. Hillert and L. -I. Staffansson: Acta Chem. Scand. Vol. 24 (1970), p.3618.

[17] M. Ellner, J. Braum and B. Predel: Z. Metallkd. Vol. 80 (1989), p.374.

[18] M. Kowalski and P.J. Spencer: J. Phase Equilib. Vol. 14 (1993), p.432.

[19] M. Hansen and K. Anderko: Constitution of Binary Alloys (McGraw-Hill, New York, USA 1958), p.81.

[20] G.M. Kuznetsov, A.D. Barsukov and M.I. Abas: Sov. J. Non-Ferrous Met. Vol. 24 (1983), p.47.

[21] H. Zoller: Schweizer Archiv Vol. 26 (1960), p.437.

[22] V.N. Eremenko, Ya.V. Natanzon and V.P. Titov: Russ. Metall. (1980), p.193.

[23] J.G. Costa Neto, S. Gama and C.A. Ribeiro: J. Alloy. Compd. Vol. 182 (1992), p.271.

[24] O. Kubaschewski and G. Heymer: Trans. Faraday Soc. Vol. 56 (1960), p.473.

[25] S.V. Meschel and O.J. Kleppa, in: J.S. Faulkner and R.G. Jordan (Eds. ), Metallic Alloys: Experimental and Theoretical Perspectives (Kluwer, Dordrecht, The Netherlands 1994), p.103.

[26] W. Johnson, K. Komarek and E. Miller: Trans. Met. Soc. AIME Vol. 242 (1968), p.1685.

[27] N. Saunders, in: I. Ansara, A.T. Dinsdale and M.H. Rand (Eds. ), COST507, Thermochemical Database for Light Metal Alloys, Vol. 2 (Office for Official Publications of the European Communities, Luxembourg 1998), p.23.