Electron theoretical investigation of the stability of the B2-TiFe compound

被引：10

作者：

Guillermo Gonzales-Ormeno, Pablo ^{[2
,3
]}

Schoen, Claudio Geraldo ^{[1
]}

机构：

[1] Univ Sao Paulo, Escola Politecn, Dept Met & Mat Engn, Computat Mat Sci Lab, BR-05508900 Sao Paulo, Brazil

[2] Inst Super Tecn CIBERTEC, Lima, Peru

[3] Univ Nacl Fed Villarreal, Fac Ciencias Nat & Matemat, Lima, Peru

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2009年 / 470卷 / 1-2期

基金：

巴西圣保罗研究基金会;

关键词：

Intermetallics; Transition metal alloys and compounds; Enthalpy; Phase diagrams; Thermodynamic properties; CLUSTER-VARIATION METHOD; PHASE-DIAGRAM CALCULATIONS; AB-INITIO CALCULATION; FE-AL SYSTEM; CVM CALCULATIONS; ORDER-DISORDER; ALLOY SYSTEMS; TI SYSTEM; NI; APPROXIMATION;

D O I：

10.1016/j.jallcom.2008.02.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The metastable phase diagram of the BCC-based ordering equilibria in the Ti-Fe system has been calculated using a truncated cluster expansion, through the combination of FP-LAPW and cluster variation method (CVM) in the irregular tetrahedron cluster approximation. The results are compared with phenomenological CVM assessments of the system and suggest that the value for the experimental formation enthalpy of the B2-TiFe compound should be significantly more negative than the currently assessed value. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：301 / 305

页数：5

共 41 条

[1] Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system [J].

Arroyave, R ;

Shin, D ;

Liu, ZK .

ACTA MATERIALIA, 2005, 53 (06) :1809-1819

[2] Critical evaluation of the Fe-Ni, Fe-Ti and Fe-Ni-Ti alloy systems [J].

Cacciamani, G. ;

De Keyzer, J. ;

Ferro, R. ;

Klotz, U. E. ;

Lacaze, J. ;

Wollants, P. .

INTERMETALLICS, 2006, 14 (10-11) :1312-1325

[3] Applications of the cluster variation method to empirical phase diagram calculations [J].

Colinet, C .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2001, 25 (04) :607-623

[4] DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].

CONNOLLY, JWD ;

WILLIAMS, AR .

PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172

[5] LOCAL STABILITY OF NONEQUILIBRIUM PHASES [J].

CRAIEVICH, PJ ;

WEINERT, M ;

SANCHEZ, JM ;

WATSON, RE .

PHYSICAL REVIEW LETTERS, 1994, 72 (19) :3076-3079

[6] SGTE DATA FOR PURE ELEMENTS [J].

DINSDALE, AT .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 1991, 15 (04) :317-425

[7] CVM calculation of the b.c.c. Co-Cr-Al phase diagram [J].

Eleno, LTF ;

Schön, CG .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2003, 27 (03) :335-342

[8] Prototype calculations of B2 miscibility gaps in ternary b.c.c. systems with strong ordering tendencies [J].

Eleno, LTF ;

Schön, CG ;

Balun, J ;

Inden, G .

INTERMETALLICS, 2003, 11 (11-12) :1245-1252

[9]

ELENO LTF, 2004, Z METALLKD, V95, P424

[10] Phase equilibria in the Fe-Rh-Ti system II.: CVM calculations [J].

Eleno, Luiz ;

Balun, Jozef ;

Inden, Gerhard ;

Schoen, Claudio .

INTERMETALLICS, 2007, 15 (09) :1248-1256

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