Statistical strained-tetrahedron model of local ternary zinc blende crystal structures
The statistical strained-tetrahedron model was developed to overcome two common assumptions of previous models: 1) rigid undistorted ion sublattice of regular tetrahedra throughout all five configurations and 2) random ion distribution. These simplifying assumptions restrict the range of applicab...
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| Veröffentlicht in: | Физика низких температур |
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| Datum: | 2004 |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2004
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| Zitieren: | Statistical strained-tetrahedron model of local ternary zinc blende crystal structures / B.V. Robouch, E.M. Sheregii, A. Kisiel // Физика низких температур. — 2004. — Т. 30, № 11. — С. 1225–1234. — Бібліогр.: 18 назв. — англ. |
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Robouch, B.V. Sheregii, E.M. Kisiel, A. 2017-06-11T17:02:17Z 2017-06-11T17:02:17Z 2004 Statistical strained-tetrahedron model of local ternary zinc blende crystal structures / B.V. Robouch, E.M. Sheregii, A. Kisiel // Физика низких температур. — 2004. — Т. 30, № 11. — С. 1225–1234. — Бібліогр.: 18 назв. — англ. 0132-6414 PACS: 78.30.Er https://nasplib.isofts.kiev.ua/handle/123456789/120342 The statistical strained-tetrahedron model was developed to overcome two common assumptions of previous models: 1) rigid undistorted ion sublattice of regular tetrahedra throughout all five configurations and 2) random ion distribution. These simplifying assumptions restrict the range of applicability of the models to a narrow subset of ternary alloys for which the constituent binaries have their lattice constants and standard molar enthalpies of formation (∆fH₀) equal or quasi-equal. Beyond these limits predictions of such models become unreliable, in particular, when the ternary exhibits site occupation preferences. The strained-tetrahedron model, free from rigidity and stochastic limitations, was developed to better describe and understand the local structure of ternary zinc blende crystals, and interpret experimental EXAFS and far-IR spectra. It considers five tetrahedron configurations with the shape and size distortions characteristic of ternary zinc blende alloys, allows nonrandom distributions and, hence, site occupation preferences, conserves coordination numbers, respects stoichiometry, and assumes that next-neighbor values determine preferences beyond next-neighbor. The configuration probabilities have three degrees of freedom. The nineteen inter-ion crystal distances are constrained by tetrahedron structures; to avoid destructive stresses, we assume that the average tetrahedron volumes of both sublattices relax to equal values. The number of distance free-parameters ≤ 7. Model estimates, compared to published EXAFS results, validate the model. Knowing the configuration probabilities, one writes the dielectric function for far-infrared absorption or reflection spectra. Constraining assumptions restrict the number of degrees of freedom. Deconvolution of the experimental spectra yields site-occupation- preference coefficient values and/or specific oscillator strengths. Validation again confirms the model. Part of the work was supported by the EU TARIproject contract HPRI-CT-1999-00088. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Фазовые переходы и структура полупроводниковых соединений Statistical strained-tetrahedron model of local ternary zinc blende crystal structures Article published earlier |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| title |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures |
| spellingShingle |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures Robouch, B.V. Sheregii, E.M. Kisiel, A. Фазовые переходы и структура полупроводниковых соединений |
| title_short |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures |
| title_full |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures |
| title_fullStr |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures |
| title_full_unstemmed |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures |
| title_sort |
statistical strained-tetrahedron model of local ternary zinc blende crystal structures |
| author |
Robouch, B.V. Sheregii, E.M. Kisiel, A. |
| author_facet |
Robouch, B.V. Sheregii, E.M. Kisiel, A. |
| topic |
Фазовые переходы и структура полупроводниковых соединений |
| topic_facet |
Фазовые переходы и структура полупроводниковых соединений |
| publishDate |
2004 |
| language |
English |
| container_title |
Физика низких температур |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| format |
Article |
| description |
The statistical strained-tetrahedron model was developed to overcome two common assumptions
of previous models: 1) rigid undistorted ion sublattice of regular tetrahedra throughout all
five configurations and 2) random ion distribution. These simplifying assumptions restrict the
range of applicability of the models to a narrow subset of ternary alloys for which the constituent
binaries have their lattice constants and standard molar enthalpies of formation (∆fH₀) equal or
quasi-equal. Beyond these limits predictions of such models become unreliable, in particular, when
the ternary exhibits site occupation preferences. The strained-tetrahedron model, free from rigidity
and stochastic limitations, was developed to better describe and understand the local structure
of ternary zinc blende crystals, and interpret experimental EXAFS and far-IR spectra. It considers
five tetrahedron configurations with the shape and size distortions characteristic of ternary zinc
blende alloys, allows nonrandom distributions and, hence, site occupation preferences, conserves
coordination numbers, respects stoichiometry, and assumes that next-neighbor values determine
preferences beyond next-neighbor. The configuration probabilities have three degrees of freedom.
The nineteen inter-ion crystal distances are constrained by tetrahedron structures; to avoid destructive
stresses, we assume that the average tetrahedron volumes of both sublattices relax to
equal values. The number of distance free-parameters ≤ 7. Model estimates, compared to published
EXAFS results, validate the model. Knowing the configuration probabilities, one writes the dielectric
function for far-infrared absorption or reflection spectra. Constraining assumptions restrict
the number of degrees of freedom. Deconvolution of the experimental spectra yields site-occupation-
preference coefficient values and/or specific oscillator strengths. Validation again
confirms the model.
|
| issn |
0132-6414 |
| url |
https://nasplib.isofts.kiev.ua/handle/123456789/120342 |
| citation_txt |
Statistical strained-tetrahedron model of local ternary zinc blende crystal structures / B.V. Robouch, E.M. Sheregii, A. Kisiel // Физика низких температур. — 2004. — Т. 30, № 11. — С. 1225–1234. — Бібліогр.: 18 назв. — англ. |
| work_keys_str_mv |
AT robouchbv statisticalstrainedtetrahedronmodeloflocalternaryzincblendecrystalstructures AT sheregiiem statisticalstrainedtetrahedronmodeloflocalternaryzincblendecrystalstructures AT kisiela statisticalstrainedtetrahedronmodeloflocalternaryzincblendecrystalstructures |
| first_indexed |
2025-12-07T18:17:21Z |
| last_indexed |
2025-12-07T18:17:21Z |
| _version_ |
1850874466288009216 |