Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels

被引：22

作者：

Bonny, G. ^{[1
]}

Bakaev, A. ^{[1
,2
]}

Olsson, R. ^{[3
]}

Domain, C. ^{[4
]}

Zhurkin, E. E. ^{[5
]}

Posselt, M. ^{[2
]}

机构：

[1] CEN SCK, Nucl Mat Sci Inst, Boeretang 200, B-2400 Mol, Belgium

[2] Helmholtz Zentrum Dresden Rossendorf, Bautzner Landstr 400, D-01328 Dresden, Germany

[3] KTH Royal Inst Technol, Reactor Phys, S-10691 Stockholm, Sweden

[4] EdF R&D, Dept Mat & Mecan Composants, F-77250 Les Renardieres, Moret Sur Loing, France

[5] Peter Great St Petersburg Polytech Univ, Dept Expt Nucl Phys K89, Inst Phys Nanotechnol & Telecommun, St Petersburg, Russia

来源：

JOURNAL OF NUCLEAR MATERIALS | 2017年 / 484卷

关键词：

EMBEDDED-ATOM METHOD; AUGMENTED-WAVE METHOD; AB-INITIO; NEUTRON-IRRADIATION; MOLECULAR-DYNAMICS; MARTENSITIC-TRANSFORMATION; ATOMISTIC SIMULATIONS; COMPUTER-SIMULATION; DISLOCATION LOOPS; PHASE-DIAGRAM;

D O I：

10.1016/j.jnucmat.2016.11.017

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on OFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：42 / 50

页数：9

共 79 条

[1] Nanoclusters in bcc-Fe containing vacancies, copper and nickel: Structure and energetics [J].

Al-Motasem, A. T. ;

Posselt, M. ;

Bergner, F. .

JOURNAL OF NUCLEAR MATERIALS, 2011, 418 (1-3) :215-222

[2]

Allen M. P., 1987, COMPUTER SIMULATION

[3] Critical assessment of Cr-rich precipitates in neutron-irradiated Fe-12 at%Cr: Comparison of SANS and APT [J].

Bergner, F. ;

Pareige, C. ;

Kuksenko, V. ;

Malerba, L. ;

Pareige, P. ;

Ulbricht, A. ;

Wagner, A. .

JOURNAL OF NUCLEAR MATERIALS, 2013, 442 (1-3) :463-469

[4] Estimation of the solubility limit of Cr in Fe at 300 °C from small-angle neutron scattering in neutron-irradiated Fe-Cr alloys [J].

Bergner, F. ;

Ulbricht, A. ;

Heintze, C. .

SCRIPTA MATERIALIA, 2009, 61 (11) :1060-1063

[5] NEUTRON SMALL-ANGLE SCATTERING STUDY OF UNMIXING IN FE-CR ALLOYS [J].

BLEY, F .

ACTA METALLURGICA ET MATERIALIA, 1992, 40 (07) :1505-1517

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

BLOCHL, PE .

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

[7] Identification and characterization of Cr-rich precipitates in FeCr alloys: An atomistic study [J].

Bonny, G. ;

Terentyev, D. ;

Malerba, L. .

COMPUTATIONAL MATERIALS SCIENCE, 2008, 42 (01) :107-112

[8] Monte Carlo study of decorated dislocation loops in FeNiMnCu model alloys [J].

Bonny, G. ;

Terentyev, D. ;

Zhurkin, E. E. ;

Malerba, L. .

JOURNAL OF NUCLEAR MATERIALS, 2014, 452 (1-3) :486-492

[9] On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study [J].

Bonny, G. ;

Terentyev, D. ;

Bakaev, A. ;

Zhurkin, E. E. ;

Hou, M. ;

Van Neck, D. ;

Malerba, L. .

JOURNAL OF NUCLEAR MATERIALS, 2013, 442 (1-3) :282-291

[10] Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy [J].

Bonny, G. ;

Castin, N. ;

Terentyev, D. .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2013, 21 (08)

← 1 2 3 4 5 6 7 8 →