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

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

doi:10.1115/IMECE2014-38408

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

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

Mechanical Engineering

Research output: Contribution to conference › Paper › peer-review

2 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 language	English
DOIs	https://doi.org/10.1115/IMECE2014-38408
State	Published - 2014
Event	ASME 2014 International Mechanical Engineering Congress and Exposition, IMECE 2014 - Montreal, Canada Duration: Nov 14 2014 → Nov 20 2014

Conference

Conference	ASME 2014 International Mechanical Engineering Congress and Exposition, IMECE 2014
Country/Territory	Canada
City	Montreal
Period	11/14/14 → 11/20/14

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10.1115/IMECE2014-38408

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

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.",

author = "Ishraq Shabib and Mohammad Abu-Shams and Khan, {Mujibur R.}",

note = "Publisher Copyright: Copyright {\textcopyright} 2014 by ASME.; ASME 2014 International Mechanical Engineering Congress and Exposition, IMECE 2014 ; Conference date: 14-11-2014 Through 20-11-2014",

year = "2014",

doi = "10.1115/IMECE2014-38408",

language = "English",

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TY - CONF

T1 - Lattice thermal conductivity of Fe-Cr alloys with <001> tilt boundaries

T2 - ASME 2014 International Mechanical Engineering Congress and Exposition, IMECE 2014

AU - Shabib, Ishraq

AU - Abu-Shams, Mohammad

AU - Khan, Mujibur R.

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

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DO - 10.1115/IMECE2014-38408

M3 - Paper

AN - SCOPUS:84926327740

Y2 - 14 November 2014 through 20 November 2014

ER -

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

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