The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper

被引：11

作者：

Schusteritsch, Georg ^{[1
,8
]}

Kuehne, Thomas D. ^{[2
,3
,4
]}

Guo, Zheng Xiao ^{[5
,6
]}

Kaxiras, Efthimios ^{[1
,7
]}

机构：

[1] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

[2] Johannes Gutenberg Univ Mainz, Inst Phys Chem, Mainz, Germany

[3] Johannes Gutenberg Univ Mainz, Ctr Computat Sci, Mainz, Germany

[4] Univ Paderborn, Dept Chem, Paderborn, Germany

[5] UCL, Dept Chem, London, England

[6] London Ctr Theory & Simulat Mat, London, England

[7] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA

[8] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England

来源：

PHILOSOPHICAL MAGAZINE | 2016年 / 96卷 / 27期

关键词：

Grain boundaries; grain boundary sliding; intergranular decohesion; density functional theory; NANOCRYSTALLINE METALS; MECHANICAL-BEHAVIOR; TENSILE-STRENGTH; FCC METALS; EMBRITTLEMENT; SEGREGATION; DEFORMATION; CU; SIMULATIONS; BICRYSTAL;

D O I：

10.1080/14786435.2016.1217360

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the changes in grain boundary sliding (GBS) and intergranular decohesion in copper (Cu), due to the inclusion of bismuth (Bi), lead (Pb) and silver (Ag) substitutional impurity atoms at a Sigma 5 (012) symmetric tilt grain boundary (GB), using a first-principles concurrent multiscale approach. We first study the segregation behavior of the impurities by determining the impurity segregation energy in the vicinity of the GB. We find that the energetically preferred sites are on the GB plane. We investigate the intergranular decohesion of Cu by Bi and Pb impurities and compare this to the effect of Ag impurities by considering the work of separation, Ws and the tensile strength, st. Both Ws and st decrease in the presence of Bi and Pb impurities, indicating their great propensity for intergranular embrittlement, whilst the presence of Ag impurities has only a small effect. We consider GBS to assess the mechanical properties in nanocrystalline metals and find that all three impurities strongly inhibit GBS, with Ag having the biggest effect. This suggests that Ag has a strong effect on the mechanical properties of nanocrystalline Cu, even though its effect on the intergranular decohesion properties of coarse-grained Cu is not significant.

引用

页码：2868 / 2886

页数：19

共 82 条

[1] Experimental analysis of direct thermal methane cracking [J].

Abanades, A. ;

Ruiz, E. ;

Ferruelo, E. M. ;

Hernandez, F. ;

Cabanillas, A. ;

Martinez-Val, J. M. ;

Rubio, J. A. ;

Lopez, C. ;

Gavela, R. ;

Barrera, G. ;

Rubbia, C. ;

Salmieri, D. ;

Rodilla, E. ;

Gutierrez, D. .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2011, 36 (20) :12877-12886

[2] Bismuth segregation at copper grain boundaries [J].

Alber, U ;

Müllejans, H ;

Rühle, M .

ACTA MATERIALIA, 1999, 47 (15-16) :4047-4060

[3] DISLOCATION EMISSION FROM CRACKS IN CRYSTALS OR ALONG CRYSTAL INTERFACES [J].

ANDERSON, PM ;

RICE, JR .

SCRIPTA METALLURGICA, 1986, 20 (11) :1467-1472

[4] Accommodation processes during deformation of nanocrystalline palladium [J].

Bachurin, D. V. ;

Gumbsch, P. .

ACTA MATERIALIA, 2010, 58 (16) :5491-5501

[5] Grain boundary sliding and migration in copper:: Vacancy effect -: art. no. 064118 [J].

Ballo, P ;

Degmová, J ;

Slugen, V .

PHYSICAL REVIEW B, 2005, 72 (06)

[6]

BLOCHL PE, 1995, J CHEM PHYS, V103, P7422, DOI 10.1063/1.470314

[7] Multiscale simulations in simple metals: A density-functional-based methodology [J].

Choly, N ;

Lu, G ;

E, W ;

Kaxiras, E .

PHYSICAL REVIEW B, 2005, 71 (09)

[8] Kinetic energy density functionals for non-periodic systems [J].

Choly, N ;

Kaxiras, E .

SOLID STATE COMMUNICATIONS, 2002, 121 (05) :281-286

[9] Toward a quantitative understanding of mechanical behavior of nanocrystalline metals [J].

Dao, M. ;

Lu, L. ;

Asaro, R. J. ;

De Hosson, J. T. M. ;

Ma, E. .

ACTA MATERIALIA, 2007, 55 (12) :4041-4065

[10] The Effect of Solute Atoms on Aluminum Grain Boundary Sliding at Elevated Temperature [J].

Du, Ningning ;

Qi, Yue ;

Krajewski, Paul E. ;

Bower, Allan F. .

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2011, 42A (03) :651-659

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