Segregation of Alkali and Alkaline Earth Metals at Σ11(113)[110] Grain Boundary in Aluminum from First-Principles Calculations

被引：14

作者：

Uesugi, Tokuteru ^{[1
]}

Higashi, Kenji ^{[1
]}

机构：

[1] Osaka Prefecture Univ, Dept Mat Sci, Grad Sch Engn, Sakai, Osaka 5998531, Japan

来源：

MATERIALS TRANSACTIONS | 2012年 / 53卷 / 09期

关键词：

first principles; grain boundary embrittlement; grain boundary segregation energy; volume size factor; Rice-Wang model; PERCENT MG ALLOY; SOLUTE SEGREGATION; INTERGRANULAR FRACTURE; BRITTLE-FRACTURE; TRACE IMPURITIES; SOLID-SOLUTIONS; AL; EMBRITTLEMENT; IRON; PSEUDOPOTENTIALS;

D O I：

10.2320/matertrans.M2012108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The grain boundary segregation energies of Mg, Na, Ca, K and Sr at a symmetric tilt Sigma 11(1 (1) over bar3)[110] grain boundary were investigated in aluminum using the first-principles calculation. The relationship between the grain boundary segregation energies and the volume size factors were examined to understand the role of elastic strain energy in the grain boundary segregation energy. The grain boundary segregation energy decreased with the increase in the volume size factor. It has been explained that the solute atom larger in size than Al, which stores greater strain energy in the bulk, prefers the looser site at the grain boundary plane rather than in the bulk, to release the elastic strain energy. Furthermore, on the basis of the Rice-Wang model, the effects of grain boundary segregation on the embrittlement at the grain boundary were studied. The embrittlement potency indicates that the Mg, Na, Ca, K and Sr atoms serve as embrittler in the grain boundary. [doi:10.2320/matertrans.M2012108]

引用

页码：1699 / 1705

页数：7

共 35 条

[1]

[Anonymous], 1920, The phenomena of Rupture and Flow in Solids

[2] DISTORTION OF A CRYSTAL BY POINT IMPERFECTIONS [J].

ESHELBY, JD .

JOURNAL OF APPLIED PHYSICS, 1954, 25 (02) :255-261

[3] GENERAL-METHODS FOR GEOMETRY AND WAVE-FUNCTION OPTIMIZATION [J].

FISCHER, TH ;

ALMLOF, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (24) :9768-9774

[4] ELECTRONIC STRUCTURE OF PRIMARY SOLID SOLUTIONS IN METALS [J].

FRIEDEL, J .

ADVANCES IN PHYSICS, 1954, 3 (12) :446-507

[5] Atomic size effect in impurity induced grain boundary embrittlement [J].

Geng, W. T. ;

Freeman, A. J. ;

Olson, G. B. .

MATERIALS TRANSACTIONS, 2006, 47 (08) :2113-2114

[6]

Hirth J.P., 1982, Theorty of Dislocations, V2nd, P839

[7] ON THE THERMODYNAMICS OF ADSORPTION AT INTERFACES AS IT INFLUENCES DECOHESION [J].

HIRTH, JP ;

RICE, JR .

METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 1980, 11 (09) :1501-1511

[8] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[9] Intergranular fracture caused by trace impurities in an Al-5.5 mol% Mg alloy [J].

Horikawa, K ;

Kuramoto, S ;

Kanno, M .

ACTA MATERIALIA, 2001, 49 (19) :3981-3989

[10]

Irwin GR., 1957, J Appl Mech, V24, P361, DOI [10.1115/1.4011547, DOI 10.1115/1.4011547]

← 1 2 3 4 →