Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles
The explicit analytical expression for the static Krivoglaz—Debye—Waller factor is derived in the case of spherical amorphous clusters or new-phase particles. The simple approximate formulas are obtained in limiting cases of both small static distortions and large ones around the defects.
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Інститут металофізики ім. Г.В. Курдюмова НАН України
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irk-123456789-1119122017-01-16T03:03:35Z Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles Skakunova, O.S. Дефекты кристаллической решётки The explicit analytical expression for the static Krivoglaz—Debye—Waller factor is derived in the case of spherical amorphous clusters or new-phase particles. The simple approximate formulas are obtained in limiting cases of both small static distortions and large ones around the defects. Виведено явний аналітичний вираз для статичного фактора Кривоглаза— Дебая—Валлера у випадку сферичних аморфних кластерів або частинок нової фази. Одержано прості наближені формули в граничних випадках слабких і сильних статичних спотворень навколо цих дефектів. Выведено явное аналитическое выражение для статического фактора Кривоглаза—Дебая—Валлера в случае сферических аморфных кластеров или частиц новой фазы. Получены простые приближенные формулы в предельных случаях слабых и сильных статических искажений вокруг этих дефектов. 2015 Article Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles / O. S. Skakunova // Металлофизика и новейшие технологии. — 2015. — Т. 37, № 4. — С. 555-558. — Бібліогр.: 3 назв. — англ. 1024-1809 PACS: 61.05.cc, 61.05.cf, 61.05.cp, 61.72.Bb, 61.72.Qq http://dspace.nbuv.gov.ua/handle/123456789/111912 en Металлофизика и новейшие технологии Інститут металофізики ім. Г.В. Курдюмова НАН України |
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Дефекты кристаллической решётки Дефекты кристаллической решётки |
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Дефекты кристаллической решётки Дефекты кристаллической решётки Skakunova, O.S. Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles Металлофизика и новейшие технологии |
description |
The explicit analytical expression for the static Krivoglaz—Debye—Waller factor is derived in the case of spherical amorphous clusters or new-phase particles. The simple approximate formulas are obtained in limiting cases of both small static distortions and large ones around the defects. |
format |
Article |
author |
Skakunova, O.S. |
author_facet |
Skakunova, O.S. |
author_sort |
Skakunova, O.S. |
title |
Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles |
title_short |
Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles |
title_full |
Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles |
title_fullStr |
Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles |
title_full_unstemmed |
Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles |
title_sort |
static krivoglaz—debye—waller factor for spherical new-phase particles |
publisher |
Інститут металофізики ім. Г.В. Курдюмова НАН України |
publishDate |
2015 |
topic_facet |
Дефекты кристаллической решётки |
url |
http://dspace.nbuv.gov.ua/handle/123456789/111912 |
citation_txt |
Static Krivoglaz—Debye—Waller Factor for Spherical New-Phase Particles / O. S. Skakunova // Металлофизика и новейшие технологии. — 2015. — Т. 37, № 4. — С. 555-558. — Бібліогр.: 3 назв. — англ. |
series |
Металлофизика и новейшие технологии |
work_keys_str_mv |
AT skakunovaos statickrivoglazdebyewallerfactorforsphericalnewphaseparticles |
first_indexed |
2025-07-08T02:53:14Z |
last_indexed |
2025-07-08T02:53:14Z |
_version_ |
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555
PACS numbers: 61.05.cc, 61.05.cf, 61.05.cp, 61.72.Bb, 61.72.Qq
Static Krivoglaz—Debye—Waller Factor
for Spherical New-Phase Particles
O. S. Skakunova
G. V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine,
36 Academician Vernadsky Blvd.,
UA-03680 Kyiv, Ukraine
The explicit analytical expression for the static Krivoglaz—Debye—Waller
factor is derived in the case of spherical amorphous clusters or new-phase
particles. The simple approximate formulas are obtained in limiting cases of
both small static distortions and large ones around the defects.
Виведено явний аналітичний вираз для статичного фактора Кривоглаза—
Дебая—Валлера у випадку сферичних аморфних кластерів або частинок
нової фази. Одержано прості наближені формули в граничних випадках
слабких і сильних статичних спотворень навколо цих дефектів.
Выведено явное аналитическое выражение для статического фактора
Кривоглаза—Дебая—Валлера в случае сферических аморфных кластеров
или частиц новой фазы. Получены простые приближенные формулы в
предельных случаях слабых и сильных статических искажений вокруг
этих дефектов.
Key words: X-ray diffraction, static Krivoglaz—Debye—Waller factor, amor-
phous clusters, new phase particles.
(Received March 11, 2015)
The non-destructive X-ray diffraction methods are widely used to de-
termine characteristics of structural defects and strains in the as-
grown and modified crystals, multilayer systems, etc. [1]. Efficiency of
application of these methods is determined to large extent by the avail-
ability of the correct analytical expressions connecting basic diffrac-
tion parameters with defect characteristics. One of such most im-
portant parameters, used in both kinematical and dynamical X-ray dif-
fraction theories [2, 3], is the static Krivoglaz—Debye—Waller factor.
Металлофиз. новейшие технол. / Metallofiz. Noveishie Tekhnol.
2015, т. 37, № 4, сс. 555—558
Оттиски доступны непосредственно от издателя
Фотокопирование разрешено только
в соответствии с лицензией
2015 ИМФ (Институт металлофизики
им. Г. В. Курдюмова НАН Украины)
Напечатано в Украине.
556 O. S. SKAKUNOVA
The exponent of static Krivoglaz—Debye—Waller factor for random-
ly distributed defects is described by the following expression [2]:
c
( )
[1 cos( )] 1 1 cos[ ] 1 ,st
st
t
c
L c d
f v f
H H H
ru r{ u(r) } (1)
where H is the reciprocal lattice vector, c is the defect concentration,
u(r) is the static displacement of a crystal matrix atom due to a defect
at distance r, (r) is a corresponding change of the matrix structure
factor, f, and vc is the unit cell volume.
For spherical amorphous clusters or new-phase particles with radius
R0, the field of static atom displacements in Eq. (1) can be written in
the approximation of elastically isotropic continuum as follows [2]:
C
02
0
C 03
( ) , ,
( ) , ,
A
r R
rR
A r R
r
ru r
ru r
(2)
where the notations were used as follow:
3 c
C 0
c
1 1
, , ,
3(1 ) 3
v
A R
v
(3)
with being the Poisson ratio, and is the strain at cluster interface.
The corresponding change of the matrix structure factor for amor-
phous clusters or new phase particles with the structure different from
that of matrix can be written as follows:
0
0
( ) , ,
( ) 0, .
f r R
r R
r
r
(4)
Then, one can derive from Eqs. (1) to (4) after performing the integra-
tion in spherical coordinates (cf. [2]):
sin( )3 6 2 2
0
0
3 [ ] ,L cn x x x dx
H (5)
with notations used:
3
C 0
0 0
0 c
4
, .
3
H A R
HR n
R v
(6)
Parameter can be considered as a measure for the strength of stat-
ic distortions around the defect. Indeed, according to Krivoglaz [2],
the distortions are supposed to be small or large when corresponding
KRIVOGLAZ—DEBYE—WALLER FACTOR FOR NEW-PHASE PARTICLES 557
conditions are fulfilled:
2 2
0
( ) 1 or 1,R Hu (7)
respectively.
The integral (5) can be taken easily by parts:
2 2 4 2 5
3 5
0
[ 5 2cos( )] [3 4 ] sin( ) 8 ( )
,
3 15
L C
cn
H (8)
where
2
0
cos( )( ) x dxC
is Fresnel cosine. If distortions are small, i.e.,
at 2
1, we can put ( )C , and with precision up to terms quadrat-
ic in it follows from Eq. (8):
3
0
0.525 .
L
cn
H (9)
In an opposite case of large distortions, 2
1, the relation
C() 0.63 holds, and it follows approximately from Eq. (8):
3
0
1.H
L
cn
(10)
Thus, for spherical amorphous clusters or new-phase particles with
a structure different from the matrix structure, the following asymp-
totic expressions are valid:
4
0
3
0
0.525 , 1,
, 1.
cn
L
cn
H (11)
As far as the transition between asymptotic dependences (11) at strict
calculations according to Eq. (8) occurs in the narrow range 1 3
(see Fig. 1), the simplified formula with continuous dependence of LH
on can be used for practical purposes:
4
0
3
0
0.525 , 1.9,
, 1.9.
cn
L
cn
H (12)
It should be remarked that, in the argument range pointed above, the
deviation of approximated formula (12) from the calculation using ex-
act formula (8) does not exceed 15%, whereas outside this range it is
smaller than 4%.
The additional contribution to the value of LH calculated above aris-
es in the case when the structure of a new phase particle coincides with
558 O. S. SKAKUNOVA
that of the matrix and differs only by a value of structure factor, i.e. by
f. Then, the integration in Eq. (1) with account for the change in
Eq. (4), i.e. (r) = f at r R0, gives the additional term in formulas (8)
and (12):
2 2
0
[1 sin( )] 1 .
f
L cn
f
H (13)
The behaviour of this contribution at the constant value f/f 0.5 is
shown in Fig. 1 separately by a dashed line and, as can be seen, is im-
portant only at small values of 3.
REFERENCES
1. Diffuse Scattering and the Fundamental Properties of Materials
(Eds. R. I. Barabash, G. E. Ice, and P. E. A. Turchi) (New Jersey: Momentum
Press: 2009).
2. M. A. Krivoglaz, X-Ray and Neutron Scattering in Nonideal Crystals (Berlin:
Springer: 1996).
3. V. B. Molodkin, S. I. Olikhovskii, E. N. Kislovskii, T. P. Vladimirova,
E. S. Skakunova, R. F. Seredenko, and B. V. Sheludchenko, Phys. Rev. B, 78:
224109 (2008).
Fig. 1. Exact and approximated dependencies of the normalized exponent of
static Krivoglaz—Debye—Waller factor
3
0
/( )L c nH on (thick and thin solid
lines, respectively). The contribution from coherent new phase particles at
f/f 0.5 is shown by dashed line.
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/UKR <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>
/ENU (Use these settings to create Adobe PDF documents best suited for high-quality prepress printing. Created PDF documents can be opened with Acrobat and Adobe Reader 5.0 and later.)
>>
/Namespace [
(Adobe)
(Common)
(1.0)
]
/OtherNamespaces [
<<
/AsReaderSpreads false
/CropImagesToFrames true
/ErrorControl /WarnAndContinue
/FlattenerIgnoreSpreadOverrides false
/IncludeGuidesGrids false
/IncludeNonPrinting false
/IncludeSlug false
/Namespace [
(Adobe)
(InDesign)
(4.0)
]
/OmitPlacedBitmaps false
/OmitPlacedEPS false
/OmitPlacedPDF false
/SimulateOverprint /Legacy
>>
<<
/AddBleedMarks false
/AddColorBars false
/AddCropMarks false
/AddPageInfo false
/AddRegMarks false
/ConvertColors /ConvertToCMYK
/DestinationProfileName ()
/DestinationProfileSelector /DocumentCMYK
/Downsample16BitImages true
/FlattenerPreset <<
/PresetSelector /MediumResolution
>>
/FormElements false
/GenerateStructure false
/IncludeBookmarks false
/IncludeHyperlinks false
/IncludeInteractive false
/IncludeLayers false
/IncludeProfiles false
/MultimediaHandling /UseObjectSettings
/Namespace [
(Adobe)
(CreativeSuite)
(2.0)
]
/PDFXOutputIntentProfileSelector /DocumentCMYK
/PreserveEditing true
/UntaggedCMYKHandling /LeaveUntagged
/UntaggedRGBHandling /UseDocumentProfile
/UseDocumentBleed false
>>
]
>> setdistillerparams
<<
/HWResolution [2400 2400]
/PageSize [612.000 792.000]
>> setpagedevice
|