Ab initio modeling of zincblende AlN layer in Al-AlN-TiN multilayers

Yadav, S. K.; Wang, J.; Liu, X. -Y.

doi:10.1063/1.4953593

Title: Ab initio modeling of zincblende AlN layer in Al-AlN-TiN multilayers

Journal Article · Mon Jun 13 00:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4953593· OSTI ID:1258604

Yadav, S. K. ^[1]; Wang, J. ^[2]; Liu, X. -Y. ^[1]

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Univ. of Nebraska, Lincoln, NE (United States)

An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory, we studied the possibility of thermodynamic stability of AlN as a zincblende phase due to epitaxial strains and interface effect, which fails to explain the formation of zincblende AlN. We then compared the formation energetics of rocksalt and zincblende AlN in fcc Al through direct diffusion of nitrogen atoms to Al octahedral and tetrahedral interstitials. Furthermore, the formation of a zincblende AlN thin film is determined to be a kinetically driven process, not a thermodynamically driven process.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1258604

Alternate ID(s):: OSTI ID: 1256778

Report Number(s):: LA-UR-16-22656; JAPIAU

Journal Information:: Journal of Applied Physics, Vol. 119, Issue 22; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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