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MaXrd

Guides

  • MaXrd – Mathematica X-ray diffraction package

Tech Notes

  • Applying crystal data
  • Basic computations
  • Computations on reflections
  • Formulas in crystallography
  • Importing crystal data
  • Quick guide to conditions
  • References
  • Symmetry calculations
  • The association structure of crystallographic data
  • Using the rotation options

Symbols

  • AttenuationCoefficient
  • BraggAngle
  • ConstructDomains
  • CrystalDensity
  • CrystalFormulaUnits
  • CrystalPlot
  • DarwinWidth
  • DistortStructure
  • DomainPlot
  • EmbedStructure
  • ExpandCrystal
  • ExportCrystalData
  • ExtinctionLength
  • FindPixelClusters
  • GetAtomCoordinates
  • GetAtomicScatteringFactors
  • GetCrystalMetric
  • GetElements
  • GetLatticeParameters
  • GetLaueClass
  • GetScatteringCrossSections
  • GetSymmetryData
  • GetSymmetryOperations
  • ImportCrystalData
  • InputCheck
  • InterplanarSpacing
  • MergeDomains
  • MergeSymmetryEquivalentReflections
  • MillerNotationToList
  • MillerNotationToString
  • ReciprocalImageCheck
  • ReciprocalSpaceSimulation
  • ReflectionList
  • RelatedFunctionsGraph
  • ResetCrystalData
  • ResizeStructure
  • SimulateDiffractionPattern
  • StructureFactor
  • StructureFactorTable
  • SymmetryEquivalentPositions
  • SymmetryEquivalentReflections
  • SymmetryEquivalentReflectionsQ
  • SynthesiseStructure
  • SystematicAbsentQ
  • ToStandardSetting
  • TransformAtomicDisplacementParameters
  • UnitCellTransformation
  • $CrystalData
  • $GroupSymbolRedirect
  • $LaueClasses
  • $MaXrdPath
  • $MaXrdVersion
  • $PeriodicTable
  • $PointGroups
  • $SpaceGroups
  • $TransformationMatrices
StianRamsnes`MaXrd`
ReciprocalSpaceSimulation
​
ReciprocalSpaceSimulation
[crystal,{
L
1
,
L
2
},origin,
d
min
]
plots a simulation of the reciprocal space of
crystal
, with
L
1
and
L
2
defining the layer plane centred at
origin
and
d
min
the resolution.
​
​
ReciprocalSpaceSimulation
[crystal,λ,{
L
1
,
L
2
},origin,
d
min
]
plots a simulation of the reciprocal space of
crystal
at wavelength
λ
, with
L
1
and
L
2
defining the layer plane centred at
origin
and
d
min
the resolution.
​
Details and Options

Examples  
(5)
Basic Examples  
(3)
The
hk0
-plane of reciprocal space for silicon:
In[1]:=
ReciprocalSpaceSimulation
["Silicon",0.6789,{{1,0,0},{0,1,0}},{0,0,0},0.8]
Out[1]=
Contents cannot be rendered at this time; please try again later
​
The
hk1
-plane of reciprocal space of zinc:
In[1]:=
ReciprocalSpaceSimulation
["Zinc",0.2,{{1,0,0},{0,1,0}},{0,0,0},0.45]
Out[1]=
Contents cannot be rendered at this time; please try again later
​
The
hk
2
-plane of reciprocal space for lanthanum hexaboride
LaB
6
:
In[1]:=
$CrystalData
["LanthanumHexaboride","SpaceGroup"]
Out[1]=
Pm
3
m
In[2]:=
ReciprocalSpaceSimulation
["LanthanumHexaboride",1.41,{{1,0,0},{0,1,0}},{0,0,-2},0.80]
Out[2]=
Contents cannot be rendered at this time; please try again later
Options  
(1)

Applications  
(1)

SeeAlso
SimulateDiffractionPattern
 
▪
ReflectionList
 
▪
MillerNotationToString
 
▪
GetCrystalMetric
 
▪
$CrystalData
 
▪
InputCheck
 
▪
$SpaceGroups
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
RelatedLinks
[1]
▪
Ramsnes, Stian. Aspects of X-Ray Diffraction Using Mathematica, Master's thesis, department of mathematics and natural science, University of Stavanger, Norway, 2016.
""

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