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New nanoscale toughening mechanisms mitigate embrittlement in binary nanocrystalline alloys

Nanoscale

Heckman, Nathan H.; Foiles, Stephen M.; O'Brien, Christopher J.; Chandross, M.; Barr, Christopher M.; Argibay, Nicolas A.; Hattar, Khalid M.; Lu, Ping L.; Adams, David P.; Boyce, Brad B.

Nanocrystalline metals offer significant improvements in structural performance over conventional alloys. However, their performance is limited by grain boundary instability and limited ductility. Solute segregation has been proposed as a stabilization mechanism, however the solute atoms can embrittle grain boundaries and further degrade the toughness. In the present study, we confirm the embrittling effect of solute segregation in Pt-Au alloys. However, more importantly, we show that inhomogeneous chemical segregation to the grain boundary can lead to a new toughening mechanism termed compositional crack arrest. Energy dissipation is facilitated by the formation of nanocrack networks formed when cracks arrested at regions of the grain boundaries that were starved in the embrittling element. This mechanism, in concert with triple junction crack arrest, provides pathways to optimize both thermal stability and energy dissipation. A combination of in situ tensile deformation experiments and molecular dynamics simulations elucidate both the embrittling and toughening processes that can occur as a function of solute content.

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TYPE Journal Article YEAR 2018
ScopusOSTIDOI

Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals

Journal of Materials Science

O'Brien, Christopher J.; Barr, Christopher M.; Price, Patrick M.; Hattar, Khalid M.; Foiles, Stephen M.

There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction that grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.

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TYPE Journal Article YEAR 2017
OSTIDOI

Hydrogen segregation to inclined twin grain boundaries in nickel

Philosophical Magazine

O'Brien, Christopher J.; Foiles, Stephen M.

Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a ∑3 grain boundary at inclinations from 0° ≤ Ф ≤ 90°. The angle ≤ corresponds to the rotation of the ∑3(111) ‹110› (coherent) into the ∑3(112) ‹110› (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3‹111› disconnections is constructed. Furthermore, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.

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TYPE Journal Article YEAR 2016
ScopusOSTIDOI

Misoriented grain boundaries vicinal to the twin in Nickel part II: Thermodynamics of hydrogen segregation

Philosophical Magazine

O'Brien, Christopher J.; Foiles, Stephen M.

Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. Free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration. This manuscript has been authored by Sandia Corporation under Contract No. DE-AC04-94AL85000 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

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TYPE Journal Article YEAR 2016
ScopusOSTIDOI

Misoriented grain boundaries vicinal to the twin in nickel Part I: Thermodynamics & temperature-dependent structure

Philosophical Magazine

O'Brien, Christopher J.; Medlin, Douglas L.; Foiles, Stephen M.

Grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within) to the (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus, the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries () show distinct disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing lowerature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600 K. At misorientation angles greater than approximately, the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration.

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TYPE Journal Article YEAR 2016
ScopusOSTIDOI
Results 1–25 of 41
Results 1–25 of 41