Thermodynamic stability of oxide phases of Fe-Cr based ODS steels via quantum mechanical calculations

被引：33

作者：

Chinnappan, Ravi ^{[1
]}

机构：

[1] Indira Gandhi Ctr Atom Res, Mat Sci Grp, Kalpakkam 603102, Tamil Nadu, India

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2014年 / 45卷

关键词：

Oxide dispersion strengthened steel; Oxide phases; Phase stability; Density functional theory calculations; DISPERSION-STRENGTHENED STEELS; BRILLOUIN-ZONE INTEGRATIONS; AUGMENTED-WAVE METHOD; FERRITIC STEELS; OPTICAL-PROPERTIES; THERMAL-STABILITY; CRYSTAL-STRUCTURE; ELECTRON-DENSITY; X-RAY; ALLOYS;

D O I：

10.1016/j.calphad.2013.12.008

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Using density functional theory-based calculated formation and reaction enthalpies, we have examined the relative stability of a large number of likely oxide phases of typical ODS steels based on the Fe-Cr-Al-Ti-Y-O system. Calculated formation and reaction enthalpies are in good agreement with available measured values. The relatively more negative formation enthalpies of Y2O3, Y2TiO5, Y4Al2O9, Y2Ti2O7 and YAlO3 oxides show them to be more stable corroborating with their observation in the microstructure of ODS steels. Analysis of reaction enthalpies, guided by convex-hull consideration, gives a mechanism by which reaction of Y2O3 with Al2O3 for the formation of YAlO3, Y4Al2O9, and Y3Al5O12 and reaction of Y2O3 with TiO2 for the formation of Y2TiO5 and Y2T12O7 are favored over other likely oxides, such as, those based on Y-Fe-O, Y-Cr-O and Fe-Cr-O. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：188 / 193

页数：6

共 77 条

[1]

Abbas Z., 2009, EUR J SCI RES, V36, P154

[2] On the role of alloy composition and processing parameters in nanocluster formation and dispersion strengthening in nanostuctured ferritic alloys [J].

Alinger, M. J. ;

Odette, G. R. ;

Hoelzer, D. T. .

ACTA MATERIALIA, 2009, 57 (02) :392-406

[3] The development and stability of Y-Ti-O nanoclusters in mechanically alloyed Fe-Cr based ferritic alloys [J].

Alinger, MJ ;

Odette, GR ;

Hoelzer, DT .

JOURNAL OF NUCLEAR MATERIALS, 2004, 329 :382-386

[4]

[Anonymous], 2002, MODEL SIMUL MATER SC, V10, P685

[5]

Atkins P. W., 1990, PHYS CHEM

[6] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[7] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[8] Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds [J].

Chevrier, V. L. ;

Ong, S. P. ;

Armiento, R. ;

Chan, M. K. Y. ;

Ceder, G. .

PHYSICAL REVIEW B, 2010, 82 (07)

[9] Theoretical calculation of the optical properties of Y3Fe5O12 [J].

Ching, WY ;

Gu, ZQ ;

Xu, YN .

JOURNAL OF APPLIED PHYSICS, 2001, 89 (11) :6883-6885

[10] A COMPARISON OF 3 SETS OF DIFFRACTION DATA FOR AL2Y4O9 - X-RAY SYNCHROTRON POWDER DATA, X-RAY SINGLE-CRYSTAL DATA FROM AG K-ALPHA-RADIATION, AND NEUTRON SINGLE-CRYSTAL DATA FROM 1.01-A NEUTRONS [J].

CHRISTENSEN, AN ;

HAZELL, RG .

ACTA CHEMICA SCANDINAVICA, 1991, 45 (03) :226-230

← 1 2 3 4 5 6 7 8 →