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Title: Chemical stability and Ce doping of LiMgAlF 6 neutron scintillator

We perform density functional calculations to investigate LiMgAlF 6 as a potential neutron scintillator material. The calculations of enthalpy of formation and phase diagram show that single-phase LiMgAlF 6 can be grown but it should be more difficult than growing LiCaAlF 6 and LiSrAlF 6. Moreover, the formation energy calculations for substitutional Ce show that the concentration of Ce on the Al site is negligible but a high concentration (>1 at.%) of Ce on the Mg site is attainable provided that the Fermi level is more than 5 eV lower than the conduction band minimum. Acceptor doping should promote Ce incorporation in LiMgAlF 6.
Authors:
 [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 622; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation (NA-20)
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; Neutron scintillator; LiMgAlF6
OSTI Identifier:
1185672
Alternate Identifier(s):
OSTI ID: 1318772