Chemical stability and Ce doping of LiMgAlF6 neutron scintillator

Du, M. H.

doi:10.1016/j.jallcom.2014.11.022

Title: Chemical stability and Ce doping of LiMgAlF₆ neutron scintillator

Abstract

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:

Du, M. H. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Nov 13 00:00:00 EST 2014

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation

OSTI Identifier:: 1185672

Alternate Identifier(s):: OSTI ID: 1318772

Grant/Contract Number:: AC05-00OR22725

Resource 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

Country of Publication:: United States

Language:: English

Subject:: 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; Neutron scintillator; LiMgAlF6

Citation Formats


                    Du, M. H. Chemical stability and Ce doping of LiMgAlF6 neutron scintillator.  United States: N. p., 2014. 
Web.  doi:10.1016/j.jallcom.2014.11.022.

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                    Du, M. H. Chemical stability and Ce doping of LiMgAlF6 neutron scintillator.  United States.  https://doi.org/10.1016/j.jallcom.2014.11.022

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                    Du, M. H. Thu .  
"Chemical stability and Ce doping of LiMgAlF6 neutron scintillator".  United States.  https://doi.org/10.1016/j.jallcom.2014.11.022.  https://www.osti.gov/servlets/purl/1185672.

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@article{osti_1185672,

  title        = {Chemical stability and Ce doping of LiMgAlF6 neutron scintillator},

  author       = {Du, M. H.},

  abstractNote = {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.},

  doi          = {10.1016/j.jallcom.2014.11.022},

  journal      = {Journal of Alloys and Compounds},

  number       = C,

  volume       = 622,

  place        = {United States},

  year         = {Thu Nov 13 00:00:00 EST 2014},

  month        = {Thu Nov 13 00:00:00 EST 2014}

}

Copy to clipboard

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https://doi.org/10.1016/j.jallcom.2014.11.022

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Works referencing / citing this record:

Sol-Gel-Synthesis of Nanoscopic Complex Metal Fluorides
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Rehmer, Alexander; Scheurell, Kerstin; Scholz, Gudrun
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Title: Chemical stability and Ce doping of LiMgAlF6 neutron scintillator

Abstract

Citation Formats

Scintillation Decay of LiCaAlF6:Ce3+ Single Crystals journal, September 2001

LiCaAlF6:Ce crystal: a new scintillator journal, June 2002

Energy transfer in LiCaAlF6:Ce3+ journal, May 2003

Energy transfer in pure and Ce-doped LiCaAlF6 and LiSrAlF6 crystals journal, January 2005

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Single Crystal Growth, Optical Properties and Neutron Response of ${\rm Ce}^{3+}$ Doped ${\rm LiCaAlF}_{6}$ journal, December 2009

Crystal growth, optical properties, and α-ray responses of Ce-doped LiCaAlF6 for different Ce concentration journal, December 2009

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Crystal growth and VUV luminescence properties of Er3+- and Tm3+-doped LiCaAlF6 for detectors journal, July 2010

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Crystal Growth of Na-Co-Doped Ce:LiCaAlF6 Single Crystals and Their Optical, Scintillation, and Physical Properties journal, October 2011

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Optical and scintillation properties of LiCaAlF6:Eu crystal journal, May 2003

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Crystal growth and scintillation properties of Ce and Eu doped LiSrAlF6 journal, December 2011

Crystal growth and dopant segregation of Ce:LiSrAlF6 and Eu:LiSrAlF6 crystals with high dopant concentrations journal, August 2012

Growth of LiCaAlF6 single crystals with an extended diameter and their optical characterizations journal, September 2002

Preparation and characterization of LiAEAlF6:Eu (AE=Mg, Ca, Sr or Ba) phosphors journal, February 2009

Synthesis and Luminescence Characteristics of LiMgAlF6:Ln3+ (Ln = Ce, Eu, Tb) journal, January 1997

Synthesis and Spectroscopic Characteristics of LiMgAlF6:RE3+ (RE = Eu, Tm, Gd) journal, January 1998

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Generalized Gradient Approximation Made Simple journal, October 1996

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Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO 2 journal, October 2007

Spectroscopic properties of oxygen vacancies in monoclinic Hf O 2 calculated with periodic and embedded cluster density functional theory journal, May 2007

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem journal, July 2008

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations journal, September 2008

Impurity-bound small polarons in ZnO: Hybrid density functional calculations journal, September 2009

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Title: Chemical stability and Ce doping of LiMgAlF₆ neutron scintillator

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Properties of the high-density scintillator cerium fluoride
journal, February 1989

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journal, January 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Generalized Gradient Approximation Made Simple
journal, October 1996

Rationale for mixing exact exchange with density functional approximations
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Screened hybrid density functionals applied to solids
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AX centers in II-VI semiconductors: Hybrid functional calculations
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Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
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VUV spectroscopy of pure LiCaAlF6 crystals
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From ultrasoft pseudopotentials to the projector augmented-wave method
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