First-principles investigation of L10-disorder phase equilibrium in Fe-Pt system

被引：47

作者：

Mohri, T ^{[1
]}

Chen, Y

机构：

[1] Hokkaido Univ, Grad Sch Engn, Div Engn & Mat Sci, Sapporo, Hokkaido 0608628, Japan

[2] Univ Tokyo, RACE, Tokyo 1538904, Japan

来源：

MATERIALS TRANSACTIONS | 2002年 / 43卷 / 08期

关键词：

iron-platinum system; full-potential linearized augmented-plane-wave method (FLAPW); cluster variation method; L1(0)-disorder; cluster expansion; magnetism; Debye-Gruneisen model;

D O I：

10.2320/matertrans.43.2104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles study is attempted to investigate L1(0)-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt3 (L1(2)) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L10-disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.

引用

页码：2104 / 2109

页数：6

共 25 条

[1]

[Anonymous], PHYS REV

[2] CHEMICAL AND MAGNETIC ORDER IN PLATINUM-RICH PT+FE ALLOYS [J].

BACON, GE ;

CRANGLE, J .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1963, 272 (1350) :387-+

[3]

BECKER JD, 1990, P MRS BOSTON

[4] First-principles study for ordering and phase separation in the Fe-Pd system [J].

Chen, Y ;

Atago, T ;

Mohri, T .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (08) :1903-1913

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

CONNOLLY, JWD ;

WILLIAMS, AR .

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

[6] TOTAL-ENERGY FULL-POTENTIAL LINEARIZED AUGMENTED-PLANE-WAVE METHOD FOR BULK SOLIDS - ELECTRONIC AND STRUCTURAL-PROPERTIES OF TUNGSTEN [J].

JANSEN, HJF ;

FREEMAN, AJ .

PHYSICAL REVIEW B, 1984, 30 (02) :561-569

[7] SUPERPOSITION APPROXIMATION AND NATURAL ITERATION CALCULATION IN CLUSTER-VARIATION METHOD [J].

KIKUCHI, R .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :1071-1080

[8] Calculation of alloy phase diagrams by continuous cluster variation method [J].

Kikuchi, R ;

Masuda-Jindo, K .

COMPUTATIONAL MATERIALS SCIENCE, 1999, 14 (1-4) :295-310

[9]

Kittel C., 1986, INTRO SOLID STATE PH

[10]

KUSHIDA A, COMMUNICATION

← 1 2 3 →