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First-Principles Calculation of Nb2AlC/Nb Interfaces

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Abstract

We have performed a first-principles density functional theory method and molecular dynamics simulation on the Nb2AlC(001)/Nb(001), Nb2AlC(001)/Nb(110), and Nb2AlC(001)/Nb(111) interfaces. The results show that the Nb2AlC(001)/Nb(111) interface structure is the most stable structure of the three. The Al-Nb bonds at the Nb2AlC(001)/Nb(111) interfaces show covalence bonding character, while the Nb-Nb interface bonds are mainly metallic. The Nb-C bonds in Nb2AlC layers are very stable at up to 1500 K temperature and in an oxygen environment. The stable Nb2AlC(001)/Nb(111) structure may have very good oxidation resistance for applications in high-temperature turbines.

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Acknowledgements

The work was supported in part by the NSF-LASiGMA program [Grant No. EPS-1003897 and No. NSF(2010-15)-RII-SUBR), NASA/LEQSF (2009–2012)-Phase3-03 (Grant Number NNG05GH22H], DOE (Award Nos. DE-FE0004734 and DE-FE0003693), and the LONI Institute. We thank Jialin Lei for helping drawing charge density graphs, and Drs. Ridwan Sakidja and Douglas Moreman for proofreading and suggestions.

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  1. Department of Computer Science/LONI, Southern University and A&M College, Baton Rouge, LA, 70813, USA

    Liuxi Tan & Shizhong Yang

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  1. Liuxi Tan
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  2. Shizhong Yang
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Correspondence to Shizhong Yang.

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Tan, L., Yang, S. First-Principles Calculation of Nb2AlC/Nb Interfaces. JOM 65, 326–330 (2013). https://doi.org/10.1007/s11837-012-0548-1

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