Xiaolin SHU
,
Wangyu HU
,
Hanning XIAO
,
Huiqiu DENG
,
Bangwei ZHANG
材料科学技术（英文）
A simple modified analytic EAM model for bcc Fe and fcc AI was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of vacancy and antisite were also calculated. The present calculations are in agreement with the experimental data and the theoretical results obtained by other authors.
关键词:
Wangyu HU
,
Bangwei ZHANG
,
Xiaolin SHU
,
Baiyun HUANG
材料科学技术（英文）
A simple analytic embedded atom method for bcc Fe and fcc Al metals is used to calculate the thermodynamic properties of the disordered solid solution and ordered intermetallic alloys of Fe aluminides. The thermodynamic properties, such as the dilute-limit heats of solution, formation enthalpies of disordered solid solutions and intermetallic compounds (Fe3Al in the D03 structure type, FeAl in the B2 structure type, and Fe13Al3) are in good agreement with the experimental data, and with the results calculated using the first principles and Miedema theory.
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