TY - JOUR
T1 - Phase diagrams and elastic properties of the Fe-Cr-Al alloys
T2 - A first-principles based study
AU - Wang, Ruirui
AU - Zhang, Xiao
AU - Wang, Huaiyu
AU - Ni, Jun
N1 - Publisher Copyright:
© 2018 Elsevier Ltd
PY - 2019/3
Y1 - 2019/3
N2 - The phase diagrams and elastic properties of the Fe-Cr-Al alloys in full-temperature and all-compositional ranges are calculated. By combining first-principles calculations and cluster variation method, binary and ternary phase diagrams are obtained. A new ternary ordered phase B32 which is different from ternary extension of binary phases appears in the ternary section around temperature of 600 K. The binary FeAl phases show an extremely high solubility for Cr, while the binary CrAl phase solid solution has a low solubility for Fe. By combining first-principles calculations and cluster expansion method, the bulk modulus, shear modulus and Poisson's ratio are calculated. The shear modulus and Poisson's ratio show a strong ordering dependency, while the ordering dependency in bulk modulus is weak. Disordered Fe-Cr alloys with a little Al solvent shows ductile property, the Al-rich corner has brittle property.
AB - The phase diagrams and elastic properties of the Fe-Cr-Al alloys in full-temperature and all-compositional ranges are calculated. By combining first-principles calculations and cluster variation method, binary and ternary phase diagrams are obtained. A new ternary ordered phase B32 which is different from ternary extension of binary phases appears in the ternary section around temperature of 600 K. The binary FeAl phases show an extremely high solubility for Cr, while the binary CrAl phase solid solution has a low solubility for Fe. By combining first-principles calculations and cluster expansion method, the bulk modulus, shear modulus and Poisson's ratio are calculated. The shear modulus and Poisson's ratio show a strong ordering dependency, while the ordering dependency in bulk modulus is weak. Disordered Fe-Cr alloys with a little Al solvent shows ductile property, the Al-rich corner has brittle property.
KW - Elastic properties
KW - First-principles calculations
KW - Phase diagrams
KW - Ternary alloy system
UR - http://www.scopus.com/inward/record.url?scp=85057890197&partnerID=8YFLogxK
U2 - 10.1016/j.calphad.2018.11.010
DO - 10.1016/j.calphad.2018.11.010
M3 - Article
AN - SCOPUS:85057890197
SN - 0364-5916
VL - 64
SP - 55
EP - 65
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -
