Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase

被引：72

作者：

Jacob, Aurelie ^{[1
]}

Povoden-Karadeniz, Erwin ^{[1
]}

Kozeschnik, Ernst ^{[1
]}

机构：

[1] TU Wien, Inst Mat Sci & Technol, Getreidemarkt 9, A-1060 Vienna, Austria

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2018年 / 60卷

基金：

奥地利科学基金会;

关键词：

Calphad; sigma phase; Crystal structure; DFT; ALPHA-GAMMA-TRANSFORMATION; ATOM DISTRIBUTIONS; MISCIBILITY GAP; LIQUID; ALLOYS; NI; MOSSBAUER; CHROMIUM; ENERGY; DECOMPOSITION;

D O I：

10.1016/j.calphad.2017.10.002

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The Fe-Cr system is re-assessed, focusing on an improved modeling of sigma phase. The three sublattice model (Cr,Fe)(10)(Cr,Fe)(4)(Cr,Fe)(16) is parameterized to model the sigma phase, solving discrepancies between computed and experimental site fractions of previous descriptions. Taking into account relative metastability trends of end member compounds from first-principles analysis, only two additional interaction parameters of the sigma-FeCr description were required for the reproduction of the chemical structure, thermodynamic properties and phase boundaries.

引用

页码：16 / 28

页数：13

共 59 条

[1]

Adcock F., 1931, J. Iron Steel Inst, V124, P99

[2] THERMODYNAMIC PROPERTIES OF THE CR-FE SYSTEM [J].

ANDERSSON, JO ;

SUNDMAN, B .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 1987, 11 (01) :83-92

[3]

Ansara I, 1997, CALPHAD, V21, P171

[4]

BATALIN GI, 1984, ZH FIZ KHIM+, V58, P481

[5] New Contribution to the Thermodynamics of Fe-Cr Alloys as Base for Ferritic Steels [J].

Bonny, G. ;

Terentyev, D. ;

Malerba, L. .

JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 2010, 31 (05) :439-444

[6] MOSSBAUER EFFECT STUDY OF 475 DEGREES C DECOMPOSITION OF FE-CR [J].

CHANDRA, D ;

SCHWARTZ, LH .

METALLURGICAL TRANSACTIONS, 1971, 2 (02) :511-&

[7]

Chen Q, 2001, J PHASE EQUILIB, V22, P631, DOI 10.1361/105497101770332442

[8] THERMODYNAMICS OF ALPHA-GAMMA-TRANSFORMATION IN FE-CR ALLOYS [J].

CHIPMAN, J .

METALLURGICAL TRANSACTIONS, 1974, 5 (02) :521-523

[9]

CHUANG YY, 1987, CALPHAD, V11, P57

[10] Influence of composition and annealing conditions on the site-occupation in the σ-phase of Fe-Cr and Fe-V systems [J].

Cieslak, Jakub ;

Reissner, Michael ;

Dubiel, Stanislaw M. ;

Wernisch, Johann ;

Steiner, Walter .

JOURNAL OF ALLOYS AND COMPOUNDS, 2008, 460 (1-2) :20-25

← 1 2 3 4 5 6 →