LATTICE THERMAL CONDUCTIVITY OF FE-CR ALLOYS WITH < 001 > TILT BOUNDARIES: AN ATOMISTIC STUDY

L Shabib and M Abu-Shams and MR Khan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 9, UNSP V009T12A088 (2015).

The objective of this study is to examine lattice thermal conductivity (kappa) 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 (Sigma 5310,Sigma 13510, and Sigma 17530) have been examined at 70K using the reverse non-equilibrium molecular dynamics (rNEMD) simulation technique. The results exhibit higher kappa for Fe or Fe-Cr models with Sigma 5310 GB. The values are 2 4% and 12 - 16% more than those of models with Sigma 13510 and Sigma 17530 GBs, respectively. Pure Fe single crystal models exhibit higher conductivities than Fe/Fe-Cr models. with various Sigma tilt boundaries. kappa 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.

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