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.
Atomistic study of shock Hugoniot of single crystal Mg
