TY - GEN
T1 - Thermodynamic assessment of the Al-Cr system by combining the? First-principles and CALPHAD methods
AU - Tokunaga, T.
AU - Ohtani, H.
AU - Hasebe, M.
PY - 2007/1/1
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.
KW - Aluminium-chromium
KW - CALPHAD
KW - First-principles calculations
KW - Phase equilibria
UR - http://www.scopus.com/inward/record.url?scp=38349042454&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=38349042454&partnerID=8YFLogxK
U2 - 10.4028/0-87849-428-6.2407
DO - 10.4028/0-87849-428-6.2407
M3 - Conference contribution
AN - SCOPUS:38349042454
SN - 0878494286
SN - 9780878494286
T3 - Materials Science Forum
SP - 2407
EP - 2412
BT - Supplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006
PB - Trans Tech Publications Ltd
T2 - 5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006
Y2 - 4 July 2006 through 8 July 2006
ER -