First-Principles Study on the Grain Boundary Embrittlement of Metals by Solute Segregation: Part I. Iron (Fe)-Solute (B, C, P, and S) Systems

被引：147

作者：

Yamaguchi, Masatake ^{[1
]}

机构：

[1] Japan Atom Energy Agcy, Ctr Computat Sci E Syst, Tokai, Ibaraki 3191195, Japan

来源：

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE | 2011年 / 42A卷 / 02期

关键词：

INTERFACES; NICKEL;

D O I：

10.1007/s11661-010-0381-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The microscopic mechanism of grain boundary (GB) embrittlement in metals by solute segregation has been not well understood for many years. From first-principles calculations, we show here that the calculated cohesive energy (= 2.surface energy - GB energy) of bcc Fe Sigma 3(111) symmetrical tilt grain boundary (STGB) is reduced by the segregation of sulfur (S) and phosphorous (P) while it is increased by the segregation of boron (B) and carbon (C). The rate of the decrease/increase in the cohesive energy is proportional to the experimental shift in the DBTT of high-purity iron with increasing segregation. This indicates that the change in the cohesive energy of GB plays a key role in the GB embrittlement of metals.

引用

页码：319 / 329

页数：11

共 16 条

[1] ELECTRONIC-STRUCTURE NEAR (210) TILT BOUNDARIES IN NICKEL [J].

CRAMPIN, S ;

VVEDENSKY, DD ;

MACLAREN, JM ;

EBERHART, ME .

PHYSICAL REVIEW B, 1989, 40 (05) :3413-3416

[2] A MICROSCOPIC THEORY OF BRITTLE-FRACTURE IN DEFORMABLE SOLIDS - A RELATION BETWEEN IDEAL WORK TO FRACTURE AND PLASTIC WORK [J].

JOKL, ML ;

VITEK, V ;

MCMAHON, CJ .

ACTA METALLURGICA, 1980, 28 (11) :1479-1488

[3]

KIMURA H, 1993, J ISIJ, V79, pN754

[4] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[5] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[6] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[7] THE ROLE OF CHEMICAL BONDING IN GRAIN-BOUNDARY EMBRITTLEMENT [J].

MESSMER, RP ;

BRIANT, CL .

ACTA METALLURGICA, 1982, 30 (02) :457-467

[8]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[9] EMBRITTLEMENT OF INTERFACES BY SOLUTE SEGREGATION [J].

RICE, JR ;

WANG, JS .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 1989, 107 :23-40

[10] UNIVERSAL BINDING-ENERGY CURVES FOR METALS AND BIMETALLIC INTERFACES [J].

ROSE, JH ;

FERRANTE, J ;

SMITH, JR .

PHYSICAL REVIEW LETTERS, 1981, 47 (09) :675-678

← 1 2 →