Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods

T. Tokunaga; H. Ohtani; M. Hasebe

doi:10.4028/0-87849-428-6.2407

Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods

T. Tokunaga, H. Ohtani, M. Hasebe

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

10 Citations (Scopus)

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.

Original language	English
Title of host publication	Supplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006
Publisher	Trans Tech Publications Ltd
Pages	2407-2412
Number of pages	6
Edition	PART 3
ISBN (Print)	0878494286, 9780878494286
DOIs	https://doi.org/10.4028/0-87849-428-6.2407
Publication status	Published - 2007 Jan 1
Externally published	Yes
Event	5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006 - Vancouver, Canada Duration: 2006 Jul 4 → 2006 Jul 8

Publication series

Name	Materials Science Forum
Number	PART 3
Volume	539-543
ISSN (Print)	0255-5476
ISSN (Electronic)	1662-9752

Other

Other	5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006
Country/Territory	Canada
City	Vancouver
Period	06/7/4 → 06/7/8

Keywords

Aluminium-chromium
CALPHAD
First-principles calculations
Phase equilibria

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.4028/0-87849-428-6.2407

Cite this

Tokunaga, T., Ohtani, H., & Hasebe, M. (2007). Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods. In Supplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006 (PART 3 ed., pp. 2407-2412). (Materials Science Forum; Vol. 539-543, No. PART 3). Trans Tech Publications Ltd. https://doi.org/10.4028/0-87849-428-6.2407

Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods. / Tokunaga, T.; Ohtani, H.; Hasebe, M.

Supplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006. PART 3. ed. Trans Tech Publications Ltd, 2007. p. 2407-2412 (Materials Science Forum; Vol. 539-543, No. PART 3).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Tokunaga, T, Ohtani, H & Hasebe, M 2007, Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods. in Supplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006. PART 3 edn, Materials Science Forum, no. PART 3, vol. 539-543, Trans Tech Publications Ltd, pp. 2407-2412, 5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006, Vancouver, Canada, 06/7/4. https://doi.org/10.4028/0-87849-428-6.2407

Tokunaga T, Ohtani H, Hasebe M. Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods. In Supplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006. PART 3 ed. Trans Tech Publications Ltd. 2007. p. 2407-2412. (Materials Science Forum; PART 3). https://doi.org/10.4028/0-87849-428-6.2407

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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.",

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AU - Tokunaga, T.

AU - Ohtani, H.

AU - Hasebe, M.

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Y1 - 2007/1/1

N2 - 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.

AB - 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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KW - Phase equilibria

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Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods

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