A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations

Dingreville, Remi; Aksoy, Doruk; Spearot, Douglas E.

doi:10.1038/s41598-017-08637-z

Title: A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations

Journal Article · Mon Aug 21 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-08637-z· OSTI ID:1377600

^[1]; Aksoy, Doruk ^[2]; Spearot, Douglas E. ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Florida, Gainesville, FL (United States)

In this study, all grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates sets of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize differences in the selected grain boundary structures while keeping lattice properties fixed.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1377600

Report Number(s):: SAND-2017-8748J; PII: 8637

Journal Information:: Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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