Thermodynamic assessment of the Al-C-Fe system

被引：41

作者：

Zheng, Weisen ^{[1
,2
]}

He, Shuang ^{[1
,3
]}

Selleby, Malin ^{[1
]}

He, Yanlin ^{[2
]}

Li, Lin ^{[2
]}

Lu, Xiao-Gang ^{[2
]}

Agren, John ^{[1
]}

机构：

[1] KTH Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden

[2] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China

[3] Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2017年 / 58卷

关键词：

Al-Fe; Al-C-Fe; kappa carbide; Partitioning model; Ab initio; CALPHAD; IRON-ALUMINUM-ALLOYS; AB-INITIO CALCULATIONS; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; PHASE-EQUILIBRIA; TERNARY-SYSTEM; LIQUID ALLOYS; RICH PORTION; GAMMA-LOOP;

D O I：

10.1016/j.calphad.2017.05.003

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The Al-C-Fe system was assessed in the framework of the CALPHAD approach. Through the critical review of thermochemical properties of liquid Al-Fe alloys, the binary Al-Fe description was revised to agree better with the experimental data. The partitioning model based on the Compound Energy Formalism (CEF) was utilized to describe the disordered and ordered bcc, fcc and kappa phases. Moreover, ab initio calculations were performed to determine the enthalpies of formation of the ordered structures based on the bcc and fcc lattices in the binary Al-Fe and for the end-members of the kappa phase in the ternary Al-C-Fe system. In order to simplify the database, the present work also employed a two-sublattice model to describe the B2 ordered phase in the Al-Fe system, which can be applied easily to diffusion simulations. Comprehensive comparison between the model-predicted and experimental data confirms that the present evaluation describe the Al-C-Fe system satisfactorily, especially the kappa phase.

引用

页码：34 / 49

页数：16

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