Simulating X-Ray Diffraction Pattern of Potassium Iodide

DeMarco

Brad

Simulating X-Ray Diffraction

Pattern of Potassium Iodide
Brad DeMarco, Lizzy Stone, Ryan Dean, Connecticut College

Simulating X-Ray Diffraction Pattern of Potassium Iodide

DeMarco
Introduction
Thecrystallinexraydiffractionpattern
ofpotassiumiodidewassimulatedbycalculating
theglancingangleofthexraysusingBraggs
Law.
Theory

Thelatticeconstant(ainBraggs
Law)wasgivenas7.065angstroms.Knowing
thatpotassiumiodideisafacecenteredcubic
crystal,thedistancesbetweentheplanesofthe
crystallatticecanbecalculatedusingthe
followingequation:
dhkl=a/(h2+k2+l2)1/2
Afterfindingthedistancebetweentheplanes,
theglancinganglecanthenbecalculatedusing
Braggslaw,usingthefollowingequation:
n=2dsin
Braggslawassumingthattheplanesinteract
withlightasasemitransparentmirror,reflecting
somelight,whilesettingsomepassthrough.
Whenanxraystrikestheparallelplanesata
certainangle(theta),constructiveinterference
betweenthetworaysoccurandgiventhe
variablen(assumedtobe1).Thexray
diffractometerwassetatawavelengthof1.5418
angstroms,whichwassubstitutedintoBraggs
lawtosolvefortheglancingangle(theta).
Results:

{h,k,l}
1,1,1
2,0,0
2,2,0
3,1,1
2,2,2
4,0,0
3,3,1
4,2,0
4,2,2

d(nm)
0.408
0.353
0.250
0.213
0.204
0.177
0.162
0.158
0.144

Brad

10.894
12.605
17.976
21.217
22.209
25.878
28.400
29.208
32.3137

Table1:Simulatedvaluesforpotassiumiodidecrystalline
lattice

The{h,k,l}valuesforthepowderdiffraction
patternofafacecenteredcubicwereobtained
fromAtkinsFigure19.23.2Theunitcell
dimensionwas7.065? andthewavelengthwas
1.5418? .1Basedonthefacecenteredcubicunit
cellofpotassiumiodide,thenumberofatoms
includedinthecellis4.ThemassofKIis
165.993amu.Giventhedimensionsoftheunit
cell,7.065? ,thedensityoftheunitcellwas
calculatedtobe3.128g/cm3.Thiscomparesto
theliteraturevalueforthedensity,3.126g/cm3,
confirmingthatpotassiumiodideisaface
centeredcubicunitcell.1
Conclusion
Giventhedimensionsofafacecenteredcubic,
thewavelengthofthexraydiffractometer,
BraggsLaw,andMillerindices,theglancing
anglesforapotassiumiodidexraydiffraction
patternweresimulated.