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

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.
Authors:
 [1] ;  [2] ;  [1]
  1. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
  2. Univ. of Nebraska, Lincoln, NE (United States)
Publication Date:
OSTI Identifier:
1258604
Report Number(s):
LA-UR--16-22656
Journal ID: ISSN 0021-8979; JAPIAU
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 22; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE