Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System

Yamaguchi, Masatake; Shiga, Motoyuki; Kaburaki, Hideo

doi:10.1126/science.1104624

Cited by 319 publications

(139 citation statements)

References 15 publications

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“…If the segregation energies are lower at the surface, then this indicates an embrittling effect of the impurity atom on the GB [47,52].…”

Section: Methodsmentioning

confidence: 99%

“…Atomistic and electronic simulations are increasingly being utilized as tools for investigating such fundamental mechanisms associated with segregation and binding behavior. It has been shown that impurity segregation to grain boundaries can have a profound effect on the mechanical behavior in polycrystals, i.e., a significant beneficial effect [45][46][47] or a significant detrimental effect [41,[48][49][50][51][52]. For example, Solanki et al found that certain H defects are favored at -Fe grain boundaries and that these species affect the grain boundary cohesive strength [10].…”

Section: Introductionmentioning

confidence: 99%

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Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron

Rajagopalan

Tschopp

Solanki

2013

JOM

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The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen grain boundaries within. Thus, it is imperative to understand the energetics associated with segregation to design materials with desirable properties. Here, molecular statics simulations were employed to analyze the energetics associated with the segregation of various elements (helium, hydrogen, carbon, phosphorous, and vanadium) to four <100> (5 and 13 GBs) and six <110> (3,9,and11 GBs) symmetric tilt grain boundaries in alpha-Fe. This knowledge is important for designing stable interfaces in harsh environments. Simulation results show that the local atomic arrangements within the GB region and the resulting structural units have a significant influence on the magnitude of binding energies of the impurity (interstitial and substitutional) atoms. This data also suggests that the site-to-site variation of energies within a boundary is substantial. Comparing the binding energies of all ten boundaries shows that the 3(112) boundary possesses a much smaller binding energy for all interstitial and substitutional impurity atoms among the boundaries examined here. Additionally, based on the Rice-Wang model, our total energy calculations show that V has a significant beneficial effect on the Fe grain boundary cohesion, while P has a detrimental effect on grain boundary cohesion, much weaker than H and He. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both interstitial and substitutional impurity atoms. This methodology provides us with a tool to effectively identify the local as well as the global segregation behavior which can influence the GB cohesion.

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“…If the segregation energies are lower at the surface, then this indicates an embrittling effect of the impurity atom on the GB [47,52].…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron

Rajagopalan

Tschopp

Solanki

2013

JOM

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“…[10][11][12][13][14][15][16] Kohyama and coworkers 10,[12][13][14] studied various effects of impurities on the GB embrittlement in Al through the first-principles tensile tests. Yuasa et al 16) investigated the bond mobility mechanism in Fe with a P-segregated GB and they showed that the first bond breaking occurred at the Fe-P bond.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Enhanced Grain Boundary Embrittlement of Iron by Phosphorus Segregation

Yuasa

Mabuchi

2011

Mater. Trans.

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It is known that segregation of P atoms at grain boundaries (GB) enhances the intergranular embrittlement in Fe. In the present work, firstprinciples tensile tests have been performed on two bcc Fe cell models with a AE3 ð111Þ=½1 " 1 10 tilt GB: the cell model without P segregation at the GB (clean GB model) and the cell model with P segregation at the GB (P-segregated GB model). The tensile strength and the strain to failure in the P-segregated GB model were 6% and 13% lower than those in the clean GB model. The first bond breaking occurred at the Fe-P bond due to the covalent-like characteristics, although the charge densities were high at the Fe-P bonds. This premature bond breaking of Fe-P was independent of the location of the P atom.

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“…Grain boundaries are known to absorb trace components (atoms and molecules of different sizes), which, notwithstanding minute concentrations, significantly change properties of the entire material, e.g. turn it from ductile to brittle [57].…”

Section: Hypothesismentioning

confidence: 99%

On the Origin of Biological Functions

Umantsev¹

2011

JMP

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We consider the problem of structure and functions of the first forms of living matter and present a hypothesis that they were formed through a physico-chemical process known as dendritic crystallization. According to this hypothesis the branching, dendritic structures helped build living systems by lending them functions so that organic chemical evolution is just one natural consequence of the evolution of matter in the universe. We conclude that a self-replicating biological system with adaptation emerged from simple molecules using completely abiotic mechanism of formation, which acted simultaneously or intermittently at different places on the early Earth and created similar structures everywhere. The dendritic hypothesis of origin of the functions explains similarities in the living systems and supports the assumption of a 'second genesis of life'. The dendritic scenario does not need carbon/phosphorus-based solutes in water-based solutions, which may have important implications for exobiology and extraterrestrial origin-of-life scenarios. An experiment to test the hypothesis is suggested.

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Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System

Cited by 319 publications

References 15 publications

Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron

Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron

First-Principles Study on Enhanced Grain Boundary Embrittlement of Iron by Phosphorus Segregation

On the Origin of Biological Functions

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