Vacancy clustering in zirconium: An atomic-scale study

被引：108

作者：

Varvenne, Celine ^{[1
]}

Mackain, Olivier ^{[1
]}

Clouet, Emmanuel ^{[1
]}

机构：

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

来源：

ACTA MATERIALIA | 2014年 / 78卷

关键词：

Ab initio calculations; Point defects; Stacking faults; Dislocation loops; Zirconium; DISLOCATION LOOPS; ELASTIC ENERGY; DISPLACEMENT FIELD; ALPHA-ZR; ELECTRON-IRRADIATION; STACKING-FAULTS; AB-INITIO; ALLOYS; DAMAGE; SIMULATION;

D O I：

10.1016/j.actamat.2014.06.012

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stability properties of vacancy clusters in hexagonal close-packed Zr-both cavities and dislocation loops-are investigated at the atomic scale, with a modeling approach based on density functional theory and empirical potentials. By considering the vacancy vacancy interactions and the stability of small vacancy clusters, we establish how to build larger clusters. A study of extended vacancy clusters is then performed using continuous laws for defect energetics. Once validated with an empirical potential, these laws are parameterized with ab initio data. Our work shows that the easy formation of < a > loops can be explained by their thermodynamic properties. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：65 / 77

页数：13

共 63 条

[1]

[Anonymous], 2009, J PHYS CONDENS MATTE, V21

[2] ANISOTROPIC ELASTIC ENERGY OF A RHOMBUS-SHAPED DISLOCATION LOOP [J].

BACON, DJ ;

BULLOUGH, R ;

WILLIS, JR .

PHILOSOPHICAL MAGAZINE, 1970, 22 (175) :31-&

[3] The displacement field of a triangular dislocation loop - a correction with commentary [J].

Barnett, D. M. ;

Balluffi, R. W. .

PHILOSOPHICAL MAGAZINE LETTERS, 2007, 87 (12) :943-944

[4] THE DISPLACEMENT FIELD OF A TRIANGULAR DISLOCATION LOOP [J].

BARNETT, DM .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1985, 51 (03) :383-387

[5] Ostwald ripening of end-of-range defects in silicon [J].

Bonafos, C ;

Mathiot, D ;

Claverie, A .

JOURNAL OF APPLIED PHYSICS, 1998, 83 (06) :3008-3017

[6] Numerical simulation of irradiation hardening in Zirconium [J].

Boyne, A. ;

Shen, C. ;

Najafabadi, R. ;

Wang, Y. .

JOURNAL OF NUCLEAR MATERIALS, 2013, 438 (1-3) :209-217

[7] THE DIRECT OBSERVATION OF IRRADIATION DAMAGE IN ZIRCONIUM AND ITS ALLOYS [J].

BUCKLEY, SN ;

BULLOUGH, R ;

HAYNS, MR .

JOURNAL OF NUCLEAR MATERIALS, 1980, 89 (2-3) :283-295

[8] ELASTIC ENERGY OF RHOMBUS-SHAPED DISLOCATION LOOP [J].

BULLOUGH, R ;

FOREMAN, AJE .

PHILOSOPHICAL MAGAZINE, 1964, 9 (98) :315-&

[9] THE COARSENING AND ANNIHILATION KINETICS OF DISLOCATION LOOPS [J].

BURTON, B ;

SPEIGHT, MV .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1986, 53 (03) :385-402

[10] VACANCY PRECIPITATION IN ZIRCONIUM ALLOYS [J].

CARPENTE.GJ .

ACTA METALLURGICA, 1973, 21 (09) :1207-1214

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