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Title: Chemical stability and Ce doping of LiMgAlF6 neutron scintillator

We perform density functional calculations to investigate LiMgAlF6 as a potential neutron scintillator material. The calculations of enthalpy of formation and phase diagram show that single-phase LiMgAlF6 can be grown but it should be more difficult than growing LiCaAlF6 and LiSrAlF6. 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 LiMgAlF6.
Authors:
 [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
1185672
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 Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY Neutron scintillator; LiMgAlF6