Simulations of intergranular fracture in nanocrystalline molybdenum

被引：71

作者：

Frederiksen, SL ^{[1
]}

Jacobsen, KW ^{[1
]}

Schiotz, J ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Kongens Lyngby, Denmark

来源：

ACTA MATERIALIA | 2004年 / 52卷 / 17期

关键词：

simulations; fracture; nanocrystalline; molybdenum; interatomic potential;

D O I：

10.1016/j.actamat.2004.07.025

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using molecular dynamics simulations we investigate the plastic deformation of nanocrystalline molybdenum with a grain size of 12 nm at high strain rates. The simulations are performed with an interatomic potential which is obtained through matching of atomic forces to a database generated with density-functional calculations. The simulations show the plastic deformation to involve both grain boundary processes and dislocation migration which in some cases lead to twin boundary formation. A large component of the strain is accommodated through the formation of cracks in the grain boundaries. This behavior is very different from what has been seen earlier in simulations of fee metals where grain boundary sliding is the dominant mechanism for very small grain sizes. (C) 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：5019 / 5029

页数：11

共 62 条

[11] Intergranular fracture in nanocrystalline metals [J].

Farkas, D ;

Van Swygenhoven, H ;

Derlet, PM .

PHYSICAL REVIEW B, 2002, 66 (06) :601011-601014

[12]

FINNIS MW, 1986, PHILOS MAG A, V53, P161

[13] A SIMPLE EMPIRICAL N-BODY POTENTIAL FOR TRANSITION-METALS [J].

FINNIS, MW ;

SINCLAIR, JE .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1984, 50 (01) :45-55

[14] Density functional theory studies of screw dislocation core structures in bcc metals [J].

Frederiksen, SL ;

Jacobsen, KW .

PHILOSOPHICAL MAGAZINE, 2003, 83 (03) :365-375

[15] SURFACE RECONSTRUCTION AND MANY-ATOM MODELS [J].

HAKKINEN, H ;

MERIKOSKI, J ;

MANNINEN, M .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (16) :2755-2767

[16] THE DEFORMATION AND AGEING OF MILD STEEL .3. DISCUSSION OF RESULTS [J].

HALL, EO .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION B, 1951, 64 (381) :747-753

[17] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[18] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[19]

Hollang L, 1997, PHYS STATUS SOLIDI A, V160, P329, DOI 10.1002/1521-396X(199704)160:2<329::AID-PSSA329>3.0.CO

[20]

2-O

← 1 2 3 4 5 6 7 →