Publication detail

Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni-3(Al,Si)

FRIÁK, M. VŠIANSKÁ, M. HOLEC, D. ZELENÝ, M. ŠOB, M.

Original Title

Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni-3(Al,Si)

Type

journal article in Web of Science

Language

English

Original Abstract

Grain boundaries (GBs) represent one of the most important types of defects in solids and their instability leads to catastrophic failures in materials. Grain boundaries are challenging for theoretical studies because of their distorted atomic structure. Fortunately, quantum-mechanical methods can reliably compute their properties. We calculate and analyze (tensorial) anisotropic elastic properties of periodic approximants of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al, appearing in Ni-based superalloys. Focusing on the Sigma 5(210) GBs as a case study, we assess the mechanical stability of the corresponding interface states by checking rigorous elasticity-based Born stability criteria. The critical elastic constant is found three-/five-fold softer contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals (experiments show their GB-related failure). The tensorial elasto-chemical complexity of interface states associated with the studied GBs exemplifies itself in high sensitivity of elastic constants to the GB composition. As another example we study the impact caused by Si atoms segregating into the atomic layers close to the GB and substituting Al atoms. If wisely exploited, our study paves the way towards solute-controlled design of GB-related interface states with controlled stability and/or tensorial properties.

Keywords

Ab initio calculations; elasticity; grain boundaries; segregation

Authors

FRIÁK, M.; VŠIANSKÁ, M.; HOLEC, D.; ZELENÝ, M.; ŠOB, M.

Released

2. 5. 2017

Publisher

TAYLOR & FRANCIS LTD

ISBN

1468-6996

Periodical

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Year of study

18

Number

1

State

Japan

Pages from

273

Pages to

282

Pages count

10

URL

http://dx.doi.org/10.1080/14686996.2017.1312519

BibTex

@article{BUT138200,
  author="Martin {Friák} and Monika {Všianská} and David {Holec} and Martin {Zelený} and Mojmír {Šob}",
  title="Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni-3(Al,Si)",
  journal="SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS",
  year="2017",
  volume="18",
  number="1",
  pages="273--282",
  doi="10.1080/14686996.2017.1312519",
  issn="1468-6996",
  url="http://dx.doi.org/10.1080/14686996.2017.1312519"
}