Hydrogen embrittlement of grain boundaries in nickel: an atomistic study

被引:56
作者
Huang, Shan [1 ]
Chen, Dengke [1 ]
Song, Jun [2 ]
McDowell, David L. [1 ]
Zhu, Ting [1 ]
机构
[1] Georgia Inst Technol, Woodruff Sch Mech Engn, Atlanta, GA 30332 USA
[2] McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A OC5, Canada
关键词
LATTICE-DEFECTS; INTERFACES; FRACTURE; METALS; THERMODYNAMICS; SEPARATION; FE;
D O I
10.1038/s41524-017-0031-1
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The chemomechanical degradation of metals by hydrogen is widely observed, but not clearly understood at the atomic scale. Here we report an atomistic study of hydrogen embrittlement of grain boundaries in nickel. All the possible interstitial hydrogen sites at a given grain boundary are identified by a powerful geometrical approach of division of grain boundary via polyhedral packing units of atoms. Hydrogen segregation energies are calculated at these interstitial sites to feed into the Rice-Wang thermodynamic theory of interfacial embrittlement. The hydrogen embrittlement effects are quantitatively evaluated in terms of the reduction of work of separation for hydrogen-segregated grain boundaries. We study both the fast and slow separation limits corresponding to grain boundary fracture at fixed hydrogen concentration and fixed hydrogen chemical potential, respectively. We further analyze the influences of local electron densities on hydrogen adsorption energies, thereby gaining insights into the physical limits of hydrogen embrittlement of grain boundaries.
引用
收藏
页数:8
相关论文
共 42 条
[1]   TRAPPING OF HYDROGEN TO LATTICE-DEFECTS IN NICKEL [J].
ANGELO, JE ;
MOODY, NR ;
BASKES, MI .
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 1995, 3 (03) :289-307
[2]   STRUCTURE OF GRAIN-BOUNDARIES DESCRIBED AS A PACKING OF POLYHEDRA [J].
ASHBY, MF ;
SPAEPEN, F ;
WILLIAMS, S .
ACTA METALLURGICA, 1978, 26 (11) :1647-1663
[3]   Trapping of hydrogen to lattice defects in nickel [J].
Baskes, MI ;
Sha, XW ;
Angelo, JE ;
Moody, NR .
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 1997, 5 (06) :651-652
[4]   TRAPPING OF HYDROGEN AND HELIUM AT GRAIN-BOUNDARIES IN NICKEL - AN ATOMISTIC STUDY [J].
BASKES, MI ;
VITEK, V .
METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 1985, 16 (09) :1625-1631
[5]   Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials [J].
Bechtle, S. ;
Kumar, M. ;
Somerday, B. P. ;
Launey, M. E. ;
Ritchie, R. O. .
ACTA MATERIALIA, 2009, 57 (14) :4148-4157
[6]  
Birnbaum H.K., 1997, 2 INT C CORROSION DE, P172
[7]  
Cottrell A.H., 1998, Concepts of the Electron Theory of Aollys
[8]  
COTTRELL AH, 1990, MATER SCI TECH SER, V6, P325, DOI 10.1179/026708390790190946
[9]  
COTTRELL AH, 1990, MATER SCI TECH SER, V6, P121, DOI 10.1179/026708390790191288
[10]   CALCULATION OF HYDROGEN DISSOCIATION PATHWAYS ON NICKEL USING THE EMBEDDED ATOM METHOD [J].
FOILES, SM ;
BASKES, MI ;
MELIUS, CF ;
DAW, MS .
JOURNAL OF THE LESS-COMMON METALS, 1987, 130 :465-473