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 proceedingConference 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 languageEnglish
Title of host publicationSupplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006
PublisherTrans Tech Publications Ltd
Pages2407-2412
Number of pages6
EditionPART 3
ISBN (Print)0878494286, 9780878494286
DOIs
Publication statusPublished - 2007 Jan 1
Externally publishedYes
Event5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006 - Vancouver, Canada
Duration: 2006 Jul 42006 Jul 8

Publication series

NameMaterials Science Forum
NumberPART 3
Volume539-543
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Other

Other5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006
Country/TerritoryCanada
CityVancouver
Period06/7/406/7/8

Keywords

  • Aluminium-chromium
  • CALPHAD
  • First-principles calculations
  • Phase equilibria

ASJC Scopus subject areas

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

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