Investigation of atomic-scale energetics on liquid metal embrittlement of aluminum due to gallium

M. Rajagopalan, M. A. Bhatia, Kiran Solanki, M. A. Tschopp

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

Abstract

In this work, the role of atomistic-scale energetics on liquid-metal embrittlement of aluminum (Al) due to gallium (Ga) was explored. Ab-initio and molecular mechanics were employed to probe the formation energies of vacancies and segregation energies of Ga for <100>, <110> and <111> symmetric tilt grain boundaries (STGBs) in Al. Results show that site-to-site variation of formation and segregation energies within the boundary are substantial, with the majority of sites having lower energies than the bulk values. Moreover, a few GBs such as Σ3(111) and Σ11(113) of different tilt axes with relatively high segregation energies (between 0 and -0.1 eV) at the boundary were also found, providing a new atomistic perspective in the GB engineering of material with smart GB networks to mitigate or control LME and more general embrittlement phenomena in alloys.

Original languageEnglish (US)
Title of host publicationTMS 2014 - 143rd Annual Meeting and Exhibition, Supplemental Proceedings
PublisherMinerals, Metals and Materials Society
Pages1069-1076
Number of pages8
ISBN (Print)9781118889725
DOIs
StatePublished - 2014
Event143rd Annual Meeting and Exhibition, TMS 2014 - San Diego, CA, United States
Duration: Feb 16 2014Feb 20 2014

Publication series

NameTMS Annual Meeting

Other

Other143rd Annual Meeting and Exhibition, TMS 2014
CountryUnited States
CitySan Diego, CA
Period2/16/142/20/14

Keywords

  • Grain boundary
  • Liquid metal embrittlement
  • Segregation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

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