6.3 Neu on ime-o - ligh (TOF) powde di ac ion
And eas Houben1, Yannick Meine zhagen1
1RWTH Aachen Uni e si y, Ins i u e o Ino ganic Chemis y
Neu on ime-o - ligh (TOF) powde di ac ion [1] is a powe ul echnique o sol ing c ys al
s uc u es and in es iga ing s uc u al p ope ies on he a omic/molecula le el. I is applied
on mode n ma e ials ac oss a ious scien i ic ields, u ilizing he neu ons unique capabili ies
in nume ous aspec s.
TOF powde di ac ion ypically u ilizes a pulsed neu on beam wi h a wide angula co e age
de ec o sys em o simul aneously p obe he la ice space dis ances d ia o /λ and 2θ
acco ding o B agg’s law. Hence, when neu ons in e ac wi h a powde ed sample, hey a e
de ec ed a di e en sca e ing angles depending on he ma e ial's c ys al s uc u e. By
measu ing he ime om he pulse gene a ion ill eaching he de ec o o each neu on
sca e ed a he sample, one can also eassign he wa eleng h.
In gene al, powde di ac ion is used wi hin many di e en scien i ic communi ies and also
ma e ials, such like cemen s, li hium-ion ba e ies, uel cell ma e ials, hyd ogen s o age
ma e ials, magne ic ma e ials, all kinds o oxides, o mo e ad anced, possibly ai - o mois u e
sensi i e chemical compounds, e c.. The pa icula s eng h o (TOF) neu on powde
di ac ion mani es s, when unique in o ma ion ha is no a ailable by complemen a y
me hods become accessible o cha ac e ize he ma e ials s uc u e o he s uc u al beha io
wi h changing empe a u e, p essu e, elec ic o magne ic ield, e c. and e en ual phase-
ansi ions occu . Finally, in si u o ope ando s udies, e.g., o ongoing chemical eac ions need
o be men ioned. [2]
Typical examples a e samples wi h ligh elemen s like o example hyd ogen o li hium nex o
hea y a oms, e.g., in ba e ies o mo e gene ally in ene gy o hyd ogen s o age ma e ials.
Simila ly, also neighbo ing elemen s o e en iso opes, e.g., hyd ogen and deu e ium can be
nicely dis inguished wi hin neu on di ac ion.
Ano he domain o neu on sca e ing in gene al and also neu on TOF powde di ac ion is
he analysis o magne ic sys ems, because o he neu on’s magne ic dipole momen .
Examples a e samples ha show coope a i e magne ism, such as e o-, an i e o- o
e imagne ism, o e en mo e complica ed quan um phenomes.
In he ollowing we p esen a se o me ada a ailo ed o neu on TOF powde di ac ion
expe imen s. As an example, we apply he p oposed schema o a hypo he ical expe imen a
he POWTEX [3] ins umen loca ed a he FRM-II. He ein, we wan o gi e special emphasis o
he en y ‘Ins umen : con igu a ion used, ins alled op ions’ since his should include all
needed pa ame e s o da a educ ion, e.g., wi hin Powde ReduceP2D unc ion o Man id [4],
a e e ence o he cu en ins umen de ini ion ile (a he ime o he expe imen ) and also
he se o undamen al ins umen desc ip ion (FID) pa ame e s [5].
[1] D onskowski, R. e al. "Neu on di ac ion: a p ime " Zei sch i ü K is allog aphie -
C ys alline Ma e ials, ol. 239, no. 5-6, 2024, pp. 139-166. h ps://doi.o g/10.1515/zk i-
2024-0001
[2] Kisi, E. H. and Howa d, C. J. “Applica ions o Neu on Powde Di ac ion” Ox o d
Uni e si y P ess, 2008. ISBN: 9780199657421.
[3] Houben, A. e al. “New neu on-guide concep s and simula ion esul s o he POWTEX
ins umen ” Nuclea Ins umen s and Me hods in Physics Resea ch Sec ion A, ol. 680, 2012,
pp. 124-133. h ps://doi.o g/10.1016/j.nima.2012.03.015.
[4] A nold, O. e al. “Man id-Da a Analysis and Visualiza ion Package o Neu on Sca e ing
and mu-SR Expe imen s”. Nuclea Ins umen s and Me hods in Physics Resea ch Sec ion A,
ol. 764, 2014, pp. 156-166. h ps://doi.o g/10.1016/j.nima.2014.07.029.
[5] Houben, A. e al. “POWTEX isi s POWGEN“ Jou nal o Applied C ys allog aphy, ol 56,
pa 3, 2023, pp. 633-642. h ps://doi.o g/10.1107/S1600576723002819.
Da ase
Me ada a Field
Type
Commen
Usecase example o
possible alues o
POWTEX
Iden i ie
Uuid
Iden i ie / name
Da a se name
Human eadable
name
S a ime
Da e/ ime
O he
measu emen / un,
applies o ile
End ime
Da e/ ime
O he
measu emen / un,
applies o ile
Sample ID
PID o sample
PID (ex e nal o local
ID)
Da a o ma
Ideally nexus o ma
is used
Ti le / desc ip ion
F ee ex
Sho desc ip ion o
he
measu emen / un
Calib a ion
measu emen wi h
anadium
Ins umen :
con igu a ion used,
ins alled op ions
All Keywo ds
needed, see
example
desc ip ion o
ins alled op ions and
links o any u he
in o ma ion on he
used ins umen
se up, e.g. de ec o
ype, de ec o
posi ion, neu on
guide ype,
wa eleng h band
- Ins umen
desc ip ion:
POWTEX IDF 2025
- Wa eleng h band: 1
- Pulse-F equency
equency: 200 Hz
(100, 200, 400, 480,
500, 600, 666, 800,
1000, 2000, 2200)
Hz
- a io P10 choppe : 1
(1, 11/15, 33/40,
22/25, 55/60)
- a io P11 choppe : 1
(1, 10/11, 5/11,
20/33, 15/22,
21/22)
- a io OC choppe :
1/2 (0, 1/2)
- a io BC choppe :
1/2 (0, 1/2)
- neu on guide
change posi ions:
1,1,1 (1,1,1; 1,1,0;
1,0,0; 2,2,2; 2,2,2,3)
[in p inciple any
combina ion o 1 =
de aul guide; 0 =
abso bing; 2 =
highe e lec i i y)
- oo de ec o s: used
(used/no used)
- FID pa ame e s:
o Type:PN2
o l Pa h:60.0
o 2- he a:90.0
o di C:22591.86
o di A:0.0
o di B:0.0
o Ze o:0.0
o alpha-0:500.0
o alpha-1:1.05387
o be a-0:500.0
o be a-1:0.0
o be a-q:0.0
o sig-0:0.0
o sig-1:0.0
Me ada a Field
Type
Commen
Usecase example o
possible alues o
POWTEX
o sig-2:0.0
o sig-q:0.0
o X:0.0
o Y:0.0
o Z:0.0
o Azimu h:0.0
o p Type:8
o L2A:0.81
o L2B:0.0
o di :0.001919862
o W-Pixel:0.0
o D :0.000623
o DL:0.002
o D hF:0.969
o Add:0.00148
o W-
Sample:0.00433
o E a:0.21
o D hDe :0.00678
o Bank:1
Measu emen
echnique(s)
F ee ex
PaNET on ology20 i
possible o ee ex
Neu on Time-o -
Fligh Powde
Di ac ion
En i onmen
condi ions / se ings
Key alue pai s;
name, alue, uni
as many key alue
pai s (o ime-log
se ies) as needed,
also o au oma ic
da a p ocessing and
analysis, e.g.
empe a u e,
p essu e, magne ic
ield
Tempe a u e, 300, K
Measu emen mode
Keywo d
Iden i ying he ee
a iable du ing he
un/measu emen ,
e.g. empe a u e,
p essu e, magne ic
ield, ime
Time
Sample
en i onmen :
ins alled op ions
Choice o di e en
sample en i onmen
op ions by keywo d,
ee ex o sample
en i onmen PID
- C yo u nace, JANIS
c yos a , mi o
o en, uniaxial p ess,
ee sample s age
- Globula collima o :
used (used, no
used)
Me ada a Field
Type
Commen
Usecase example o
possible alues o
POWTEX
Pu pose o da a se
Choose be ween:
measu emen /
calib a ion / sample
/ backg ound /
alignmen / …
calib a ion
Re e ences
Link, Iden i ie
e.g. calib a ion da a
ID o anadium and
emp y measu emen
Commen s
F ee Tex
Add commen s a e
he measu emen ,
e.g. o no e mis akes,
ailu es e c.
Can also be p o ided
au oma ically ia
ins umen con ol
so wa e
Beam down a e 1 h
Quali y me ics
F ee ex
Da a quali y me ics
is a numbe gi en by
he use o a e he
da ase
10/10
Analysis s a us
Choose be ween:
analysis planned /
analysis ongoing /
analysis inished /
in end o publish /
published / analysis
no possible / open
o ou side analysis
Allow use o gi e an
indica ion on he
analysis s a us. I
da ase canno o
will no be analyzed
his can also be
highligh ed he e.
Open o ou side
analysis
Sample
Me ada a Field
Type
Commen 1
Usecase example
POWTEX
Name
F ee ex
Human eadable
name
Vanadium
Local ID
Ex PID
Link
Regis a ion
schema
I ex e nally
egis e ed
Agency
I ex e nally
egis e ed
Key wo ds
ollowing e.g. PhySH
Desc ip ion
F ee ex
Desc ip ion o
sample
Vanadium powde
Me ada a Field
Type
Commen 1
Usecase example
POWTEX
Chemical
composi ion
e.g. CAS numbe ,
SMILE, InCh
V
Common name
F ee ex
I applicable
Vanadium
S a e
Choose be ween:
liquid / powde /
single c ys al / solid
/ hin ilm / in si u
Powde
Mass
Value, uni pai
I applicable
200 mg
C ys al s uc u e
S uc u al a che ype
and/o space g oup
numbe acco ding
o IUCR
I applicable
Vanadium, I m -3 m
Uni cell pa ame e s
Mul iple alue, uni
pai s
I applicable
a = 3.02710 Å
P epa a ion da e
Da e
I applicable
Supplie / c ea o
Rela ionships
Pa en sample ID
I applicable
Addi ional ields
Any addi ional
in o ma ion
- Sample con aine
shape: sphe e
(sphe e)
- Sample con aine
diame e : 10 (5, 8, 10,
12), mm
- Sample con aine
ma e ial: Vanadium
(Vanadium, Glas)
