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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1. Verfasser: Skakunova, O.S.
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Veröffentlicht: Інститут металофізики ім. Г.В. Курдюмова НАН України 2015
Schriftenreihe:Металлофизика и новейшие технологии
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Zitieren: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.

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spelling 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
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
topic Дефекты кристаллической решётки
Дефекты кристаллической решётки
spellingShingle 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
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fulltext 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 nH on  (thick and thin solid lines, respectively). The contribution from coherent new phase particles at f/f  0.5 is shown by dashed line. << /ASCII85EncodePages false /AllowTransparency false /AutoPositionEPSFiles true /AutoRotatePages /None /Binding /Left /CalGrayProfile (Dot Gain 20%) /CalRGBProfile (sRGB IEC61966-2.1) /CalCMYKProfile (U.S. Web Coated \050SWOP\051 v2) /sRGBProfile (sRGB IEC61966-2.1) /CannotEmbedFontPolicy /Error /CompatibilityLevel 1.4 /CompressObjects /Tags /CompressPages true /ConvertImagesToIndexed true /PassThroughJPEGImages true /CreateJobTicket false /DefaultRenderingIntent /Default /DetectBlends true /DetectCurves 0.0000 /ColorConversionStrategy /CMYK /DoThumbnails false /EmbedAllFonts true /EmbedOpenType false /ParseICCProfilesInComments true /EmbedJobOptions true /DSCReportingLevel 0 /EmitDSCWarnings false /EndPage -1 /ImageMemory 1048576 /LockDistillerParams false /MaxSubsetPct 100 /Optimize true /OPM 1 /ParseDSCComments true /ParseDSCCommentsForDocInfo true /PreserveCopyPage true /PreserveDICMYKValues 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<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> /UKR <FEFF04120438043a043e0440043804410442043e043204430439044204350020044604560020043f043004400430043c043504420440043800200434043b044f0020044104420432043e04400435043d043d044f00200434043e043a0443043c0435043d044204560432002000410064006f006200650020005000440046002c0020044f043a04560020043d04300439043a04400430044904350020043f045604340445043e0434044f0442044c00200434043b044f0020043204380441043e043a043e044f043a04560441043d043e0433043e0020043f0435044004350434043404400443043a043e0432043e0433043e0020043404400443043a0443002e00200020042104420432043e04400435043d045600200434043e043a0443043c0435043d0442043800200050004400460020043c043e0436043d04300020043204560434043a0440043804420438002004430020004100630072006f006200610074002004420430002000410064006f00620065002000520065006100640065007200200035002e0030002004300431043e0020043f04560437043d04560448043e04570020043204350440044104560457002e> /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