Stability of self-interstitial clusters with C15 Laves phase structure in iron

被引：36

作者：

Dezerald, L. ^{[1
]}

Marinica, M. -C. ^{[1
]}

Ventelon, Lisa ^{[1
]}

Rodney, D. ^{[2
]}

Willaime, F. ^{[1
]}

机构：

[1] CEA, DEN, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France

[2] Univ Lyon 1, CNRS, UMR 5306, Inst Lumiere Mat, F-69622 Villeurbanne, France

来源：

JOURNAL OF NUCLEAR MATERIALS | 2014年 / 449卷 / 1-3期

关键词：

ALPHA-IRON; DAMAGE; SIMULATIONS; POTENTIALS; EVOLUTION; DYNAMICS; METALS; BCC; FE;

D O I：

10.1016/j.jnucmat.2014.02.012

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The energetics and stability of self-interstitial clusters with C15 Laves phase structure in iron are investigated by Density Functional Theory (DFT) calculations. First, the properties of bulk C15 are examined. The C15 structure is shown to be mechanically and dynamically stable. Second, the influence of the calculation scheme on the energy difference between C15, ring and loop configurations of di-, tri-, tetra- and octa-interstitial clusters is studied. These calculations confirm that, according to DFT, the C15 structure has by far the lowest energy of all known configurations of tetra- and octa-interstitial clusters in bcc-Fe. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：219 / 224

页数：6

共 29 条

[1] Development of an interatomic potential for phosphorus impurities in α-iron [J].

Ackland, GJ ;

Mendelev, MI ;

Srolovitz, DJ ;

Han, S ;

Barashev, AV .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (27) :S2629-S2642

[2] The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations [J].

Bacon, DJ ;

Gao, F ;

Osetsky, YN .

JOURNAL OF NUCLEAR MATERIALS, 2000, 276 (01) :1-12

[3] Thermodynamics of crystals and melting [J].

Born, M .

JOURNAL OF CHEMICAL PHYSICS, 1939, 7 (08) :591-603

[4] LATTICE VIBRATIONS IN IRON AT 296 DEGREES K [J].

BROCKHOUSE, BN ;

ABOUHELA, HE ;

HALLMAN, ED .

SOLID STATE COMMUNICATIONS, 1967, 5 (04) :211-+

[5] Free energy of a ⟪110⟫ dumbbell interstitial defect in bcc Fe: Harmonic and anharmonic contributions [J].

Chiesa, S. ;

Derlet, P. M. ;

Dudarev, S. L. .

PHYSICAL REVIEW B, 2009, 79 (21)

[6] Ab initio phonon dispersions of Fe and Ni [J].

Dal Corso, A ;

de Gironcoli, S .

PHYSICAL REVIEW B, 2000, 62 (01) :273-277

[7] Density functional perturbation theory within the projector augmented wave method [J].

Dal Corso, Andrea .

PHYSICAL REVIEW B, 2010, 81 (07)

[8] LATTICE-DYNAMICS OF METALS FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY [J].

DE GIRONCOLI, S .

PHYSICAL REVIEW B, 1995, 51 (10) :6773-6776

[9] Effect of the α-γ phase transition on the stability of dislocation loops in bcc iron [J].

Dudarev, S. L. ;

Bullough, R. ;

Derlet, P. M. .

PHYSICAL REVIEW LETTERS, 2008, 100 (13)

[10] Properties and evolution of sessile interstitial clusters produced by displacement cascades in α-iron [J].

Gao, F ;

Bacon, DJ ;

Osetsky, YN ;

Flewitt, PEJ ;

Lewis, TA .

JOURNAL OF NUCLEAR MATERIALS, 2000, 276 (01) :213-220

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