Development of a semiempirical n-body noncentral potential for Fe-Al alloys

被引：53

作者：

Besson, R ^{[1
]}

Morillo, J ^{[1
]}

机构：

[1] ECOLE MINES ST ETIENNE, CTR SCI MAT & STRUCT, URA CNRS 1884, F-42100 ST ETIENNE 9, FRANCE

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 01期

关键词：

EMBEDDED-ATOM-METHOD; IRON-ALUMINUM-ALLOYS; BCC TRANSITION-METALS; DENSITY-OF-STATES; INTERATOMIC POTENTIALS; B2; STRUCTURE; ORDER; SILICON; MODEL; FCC;

D O I：

10.1103/PhysRevB.55.193

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A semiempirical embedded-atom method potential including a noncentral additive term is derived for FexAl1-x (x greater than or equal to 0.5) systems and extensively tested on bulk and defect T = 0 K properties as well as temperature-dependent properties. Although particular attention is given to the stoichiometric ordered B2 compound, this potential also leads to a realistic description of the D0(3) ordered phase. It constitutes a model appropriate to the calculation of the properties of extended defects in Fe-Al alloys.

引用

页码：193 / 204

页数：12

共 70 条

[31] POINT DEFECTS IN FACE-CENTRED CUBIC LATTICE .1. DISTORTION AROUND DEFECTS [J].

KANZAKI, H .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1957, 2 (01) :24-36

[32]

Kittel C., 1966, INTRO SOLID STATE PH

[33] ELASTIC STIFFNESS COEFFICIENTS OF IRON-ALUMINUM ALLOYS .I. EXPERIMENTAL RESULTS AND THERMODYNAMIC ANALYSIS [J].

LEAMY, HJ ;

GIBSON, ED ;

KAYSER, FX .

ACTA METALLURGICA, 1967, 15 (12) :1827-&

[34]

Lindemann FA, 1910, PHYS Z, V11, P609

[35] AN EMPIRICAL INTERATOMIC POTENTIAL FOR B2 NIAL [J].

LUDWIG, M ;

GUMBSCH, P .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 1995, 3 (04) :533-542

[36]

MACHLIN ES, 1974, ACTA METALL MATER, V22, P95, DOI 10.1016/0001-6160(74)90129-1

[37] SIGNIFICANCE OF NONCENTRAL FORCES IN ATOMISTIC STUDIES OF GRAIN-BOUNDARIES IN BCC TRANSITION-METALS [J].

MARINOPOULOS, AG ;

VITEK, V ;

CARLSSON, AE .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1995, 72 (05) :1311-1330

[38] THE SURFACE-ENERGY OF CRYSTALLINE CUZN AND FEAL ALLOYS [J].

MATYSINA, ZA ;

POGORELOVA, OS ;

ZAGINAICHENKO, SY ;

SCHUR, DV .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1995, 56 (01) :9-14

[39] CONCENTRATIONS OF ATOMIC DEFECTS IN B2-FEXAL1-X - AN AB-INITIO STUDY [J].

MAYER, J ;

ELSASSER, C ;

FAHNLE, M .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1995, 191 (02) :283-298

[40]

MEYER M, 1991, NATO ADV STUDY I E, V205

← 1 2 3 4 5 6 7 →