Lattice thermal conductivity of Fe-Cr alloys with <001> tilt boundaries: An atomistic study

Ishraq Shabib, Mohammad Abu-Shams, Mujibur R. Khan

Research output: Contribution to conferencePaperpeer-review

1 Scopus citations

Abstract

The objective of this study is to examine lattice thermal conductivity (κ) of Fe-Cr alloys containing different (001) tilt grain boundaries (GBs). The effects of Cr concentration (2 and 10%) and three different (001) tilt boundaries (Σ5{310},Σ13{510}, and Σ17{530}) have been examined at 70K using the reverse non-equilibrium molecular dynamics (rNEMD) simulation technique. The results exhibit higher κ for Fe or Fe-Cr models with Σ5[310] GB. The values are 2-4% and 12-16% more than those of models with Σ13[510] and Σ17[530] GBs, respectively. Pure Fe single crystal models exhibit higher conductivities than Fe/Fe-Cr models with various Σ tilt boundaries. κ decreases 7-9% as GBs are introduced into the pure Fe single crystal models. On the other hand, the conductivities of Fe-Cr models are affected more by the Cr concentration than the presence of a particular GB. As 10% Cr is added into the system the conductivity decreases by 7.6-9.4% compared to the pure Fe models.

Original languageEnglish
DOIs
StatePublished - 2014
EventASME 2014 International Mechanical Engineering Congress and Exposition, IMECE 2014 - Montreal, Canada
Duration: Nov 14 2014Nov 20 2014

Conference

ConferenceASME 2014 International Mechanical Engineering Congress and Exposition, IMECE 2014
Country/TerritoryCanada
CityMontreal
Period11/14/1411/20/14

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