Abbreviations, Symbols and
nomenclature
List of Abbreviations
Abbreviation
Full Meaning
ANSTO
BPEO
DFT
DoE
EPA
GGA
HADES
HF
HLW
ILW
IT-SOFC
LDA
LLW
MC
MCFC
MD
Minatom
NRC
Australian Nuclear Science and Technology Organization
Best Practicable Environmental Option
Density Functional Theory
United States Department of Energy
Environmental Protection Agency
Generalised Gradient Approximation
Harwell Automatic Defect Examination System code
Hartree-Fock
High Level Waste
Intermediate Level Waste
Intermediate Temperature SOFC
Local Density Approximation
Low Level Waste
Monte Carlo
Molten Carbonate Fuel Cell
Molecular Dynamics
Russian Ministry for Atomic Energy
Nuclear Regulatory Commission
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List of Figures
Abbreviation
PAFC
PEMFC
SOFC
US
UK
VLLW
WIPP
YAG
YAM
YAP
QMD
Full Meaning
Phosphoric Acid Fuel Cell
Proton Exchange Fuel Cell
Solid Oxide Fuel Cell
United States
United Kingdom
Very Low Level Waste
Waste Isolation Pilot Plant
Cubic Yttrium Aluminium Garnet
Monoclinic Yttrium Aluminium Garnet
Yttrium Aluminium Perovskite
Quantum Molecular Dynamics
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List of Figures
List of Symbols
Symbol
Meaning
Å
Bq
Cm
N
m
ppm
K
eV
∆HF
t
RA
RB
RO
αD
[]
<>
()
{}
Angstrom
Becquerel
Coulomb meter
Newton
meter
parts per million
Kelvin
electron volt
Enthalpy of Formation
tolerance factor
A cation radius
B cation radius
Oxygen anion radius
Dielectric Polarisability
Miller notation for a direction
Miller notation for a family of directions
Miller notation for a plane
Miller notation for a family of planes
Kröger-Vink Nomenclature
Kröger and Vink proposed a nomenclature to describe defect chemical reactions
[3]. The point defects are assumed to be dilute species, with the solid being the
solvent. The nomenclature has three constituents; the body, the superscript and
the subscript. The body represents the chemistry of the defect itself, ie. V for a
vacancy or M g for a magnesium ion. The superscript represents the effective charge
of the defect relative to the perfect lattice; an effective positive charge is represented
by a dot (• ), a negative charge by a prime (0 ). The subscript represents the site of
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List of Figures
the defect, eg.
i
indicates a defect at an interstitial site,
Mg
represents a magnesium
lattice site.
Assuming a binary metal oxide (MO2 ), using Kröger-Vink nomenclature, an oxygen
vacancy is:
a metal vacancy is:
a metal interstitial is:
a cation substitutional is:
an anion substitutional is:
and a metal ion on its lattice site is:
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