scholarly journals Simulations of the Dislocation Array at Ge/Si Interfaces

1993 ◽  
Vol 319 ◽  
Author(s):  
Theodore Kaplan ◽  
M. F. Chisholm ◽  
Mark Mostoller
Keyword(s):  
Ring Structure ◽  
Lattice Parameters ◽  
Two Dimensional ◽  
Tetrahedral Coordination ◽  
Bond Angles ◽  
Bond Lengths ◽  
Symmetric Structure ◽  
Dynamical Simulations ◽  
The Individual ◽  
Edge Dislocations

AbstractWhen Ge is grown epitaxially on Si(001), the 4% mismatch between the lattice parameters of Ge and Si can produce a regular two-dimensional grid of (a/2) [1,±1,0] edge dislocations at the interface, a checkerboard with a spacing of ∼ 100 Å. We have performed classical molecular dynamical simulations of this checkerboard in large microcrystals. The results show the expected 5-fold plus 7-fold ring structure at the cores of the individual dislocations, and a new closed symmetric structure of 18 atoms at their intersections. Tetrahedral coordination is everywhere retained, with relatively small changes in the bond lengths of less than 10% and in the bond angles of less than 25%. The energetics and dislocation offset of the system are explored for the Stillinger-Weber and Tersoff potentials.

Small Angle Electron Scattering From Vacuum Condensed Metallic Films

1968 ◽  
Vol 26 ◽  
pp. 380-381
Author(s):  
J. Silcox ◽  
R. H. Wade
Keyword(s):  
Electron Scattering ◽  
Small Angle ◽  
Ring Structure ◽  
Two Dimensional ◽  
Metallic Films ◽  
Micro Structure ◽  
Angle Scattering ◽  
The Fourier Transform ◽  
Source Of Information ◽  
Kinematical Theory

Recent work has drawn attention to the possibilities that small angle electron scattering offers as a source of information about the micro-structure of vacuum condensed films. In particular, this serves as a good detector of discontinuities within the films. A review of a kinematical theory describing the small angle scattering from a thin film composed of discrete particles packed close together will be presented. Such a model could be represented by a set of cylinders packed side by side in a two dimensional fluid-like array, the axis of the cylinders being normal to the film and the length of the cylinders becoming the thickness of the film. The Fourier transform of such an array can be regarded as a ring structure around the central beam in the plane of the film with the usual thickness transform in a direction normal to the film. The intensity profile across the ring structure is related to the radial distribution function of the spacing between cylinders.

scholarly journals Crystal structure of K[Hg(SCN)3] – a redetermination

2014 ◽  
Vol 70 (9) ◽  
pp. i46-i46 ◽  
Author(s):  
Matthias Weil ◽  
Thomas Häusler
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Lattice Parameters ◽  
Bond Lengths ◽  
Dimensional Network ◽  
Anisotropic Displacement Parameters ◽  
Precision And Accuracy ◽  
Standard Deviations ◽  
Atomic Coordinates

The crystal structure of the room-temperature modification of K[Hg(SCN)3], potassium trithiocyanatomercurate(II), was redetermined based on modern CCD data. In comparison with the previous report [Zhdanov & Sanadze (1952).Zh. Fiz. Khim.26, 469–478], reliability factors, standard deviations of lattice parameters and atomic coordinates, as well as anisotropic displacement parameters, were revealed for all atoms. The higher precision and accuracy of the model is, for example, reflected by the Hg—S bond lengths of 2.3954 (11), 2.4481 (8) and 2.7653 (6) Å in comparison with values of 2.24, 2.43 and 2.77 Å. All atoms in the crystal structure are located on mirror planes. The Hg2+cation is surrounded by four S atoms in a seesaw shape [S—Hg—S angles range from 94.65 (2) to 154.06 (3)°]. The HgS4polyhedra share a common S atom, building up chains extending parallel to [010]. All S atoms of the resulting1∞[HgS2/1S2/2] chains are also part of SCN−anions that link these chains with the K+cations into a three-dimensional network. The K—N bond lengths of the distorted KN7polyhedra lie between 2.926 (2) and 3.051 (3) Å.

Synthesis and Crystal Structures of Three Carboxylate- Bridged Tetranuclear Copper(II) - Lanthanide(III) Complexes of Ph3P+CH2CH2CO2−

1999 ◽  
Vol 52 (10) ◽  
pp. 983 ◽  
Author(s):  
Yang-Yi Yang ◽  
Seik Weng Ng ◽  
Xiao-Ming Chen
Keyword(s):  
Oxygen Atom ◽  
Crystal Structures ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
Space Group ◽  
Bond Angles ◽  
Bond Lengths ◽  
Metal Atoms ◽  
Apical Site

Three tetranuclear copper(II)–lanthanide(III) complexes of triphenylphosphoniopropionate (Ph3P+CH2CH2CO2−,tppp), namely [Cu2Ln2(tppp)8(H2O)8](ClO4)10·2H 2 O [Ln = EuIII, NdIII or CeIII], were synthesized and characterized by crystallography. The EuIII complex crystallizes in the triclinic space group P1 – with a 16.249(7), b 17.185(11), c 17.807(11) Å, α 69.750(10), β 89.230(10), γ 84.070(10)˚, V 4639(5) Å3, Z 1. In the crystal structures, four tppp ligands bridge a pair of CuII and tetraaquo-EuIII atoms (Cu···Eu 3.527(2) Å) through their µ2-carboxylato ends to form a dinuclear subunit; two of these subunits are additionally linked by one of the CuII -bonded carboxylato oxygen ends, across a centre of inversion, to furnish a dimeric tetranuclear [Cu(tppp)4 Eu(H2O)4]2 species (Cu···Cu 3.323(2) Å). This CuII -bonded oxygen atom occupies the apical site of the square-pyramidal coordination environment of the CuII atom. The EuIII atom is eight-coordinated in a square-antiprismatic geometry. The NdIII and CeIII complexes are isomorphous to the EuIII complex, and only minor differences in bond lengths and bond angles involving the metal atoms are noted.

Plastic Ploughing of a Sinusoidal Asperity on a Rough Surface

2015 ◽  
Vol 82 (7) ◽  
Author(s):  
H. Song ◽  
R. J. Dikken ◽  
L. Nicola ◽  
E. Van der Giessen
Keyword(s):  
Friction Stress ◽  
Dislocation Dynamics ◽  
Two Dimensional ◽  
Unit Process ◽  
Contact Models ◽  
Self Similar ◽  
Dynamics Simulations ◽  
Micrometer Scale ◽  
Edge Dislocations ◽  
Flat Contact

Part of the friction between two rough surfaces is due to the interlocking between asperities on opposite surfaces. In order for the surfaces to slide relative to each other, these interlocking asperities have to deform plastically. Here, we study the unit process of plastic ploughing of a single micrometer-scale asperity by means of two-dimensional dislocation dynamics simulations. Plastic deformation is described through the generation, motion, and annihilation of edge dislocations inside the asperity as well as in the subsurface. We find that the force required to plough an asperity at different ploughing depths follows a Gaussian distribution. For self-similar asperities, the friction stress is found to increase with the inverse of size. Comparison of the friction stress is made with other two contact models to show that interlocking asperities that are larger than ∼2 μm are easier to shear off plastically than asperities with a flat contact.

scholarly journals Thortveitite-type Tm2Si2O7

2014 ◽  
Vol 70 (7) ◽  
pp. i34-i35 ◽  
Author(s):  
Volker Kahlenberg ◽  
Paul Aichholzer
Keyword(s):  
Ambient Pressure ◽  
Point Group ◽  
Structure Type ◽  
Group Symmetry ◽  
Site Symmetry ◽  
Cation Site ◽  
Bond Lengths ◽  
Flux Synthesis ◽  
Distorted Octahedral ◽  
The Individual

Single crystals of dithulium disilicate, Tm2Si2O7, were obtained in flux synthesis experiments in the system SiO2–Tm2O3–LiF at ambient pressure. The compound belongs to the group of sorosilicates,i.e.it is based on [Si2O7]-units and crystallizes in the thortveitite (Sc2Si2O7) structure type. The Tm3+cation (site symmetry .2.) occupies a distorted octahedral site, with Tm—O bond lengths in the range 2.217 (4)–2.289 (4) Å. Each of the octahedra shares three of its edges with adjacent [TmO6] groups, resulting in the formation of layers parallel to (001). The individual [SiO4] tetrahedra are more regular,i.e.the differences between the bond lengths between Si and the bridging and non-bridging O atoms are not very pronounced. The layers containing the octahedra and the sheets containing the [Si2O7] groups (point group symmetry 2/m) form an alternating sequence. Linkage is provided by sharing common oxygen vertices.

scholarly journals Structural Modeling of Glutathiones Containing Selenium and Tellurium

2016 ◽  
Vol 8 (1) ◽  
pp. 102
Author(s):  
Valter A. Nascimento ◽  
Petr Melnikov ◽  
André V. D. Lanoa ◽  
Anderson F. Silva ◽  
Lourdes Z. Z. Consolo
Keyword(s):  
Molecular Mechanics ◽  
Structural Characteristics ◽  
Structural Modeling ◽  
Structural Description ◽  
Ionic Radii ◽  
X Ray ◽  
Bond Angles ◽  
Bond Lengths ◽  
Available Information ◽  
Related Compounds

<p>The comparative structural modeling of reduced and oxidized glutathiones, as well as their derivatives containing selenium and tellurium in chalcogen sites (Ch = Se, Te) has provided detailed information about the bond lengths and bond angles, filling the gap in the structural characteristics of these tri-peptides. The investigation using the molecular mechanics technique with good approximation confirmed the available information on X-ray refinements for the related compounds. It was shown that Ch-H and Ch-C bond lengths grow in parallel with the increasing chalcogen ionic radii. Although the distances C-C, C-O, and C-N are very similar, the geometry of GChChG glutathiones is rich in conformers owing to the possibility of rotation about the bridge Ch-Ch. It is confirmed that the distances Ch-Ch are essentially independent of substituents in most of chalcogen compounds from elemental chalcogens to oxydized glutathiones. The standard program Hyperchem 7.5 has proved to be an appropriate tool for the structural description of less-common bioactive compositions when direct X-ray data are missing.</p>

Lattice parameters of Zn1−xMnxSe and tetrahedral bond lengths in AII1−xMnxBVIalloys

1985 ◽  
Vol 58 (11) ◽  
pp. 4056-4060 ◽  
Author(s):  
D. R. Yoder‐Short ◽  
U. Debska ◽  
J. K. Furdyna
Keyword(s):  
Lattice Parameters ◽  
Bond Lengths ◽  
Tetrahedral Bond

scholarly journals EXPRESS: Sources of Variation In Search and Foraging A Theoretical Perspective

2021 ◽  
pp. 174702182110503
Author(s):  
Alastair David Smith ◽  
Carlo De Lillo
Keyword(s):  
Spatial Scales ◽  
Theoretical Perspective ◽  
Search Space ◽  
Visual Exploration ◽  
Two Dimensional ◽  
Search Behaviour ◽  
Wide Range ◽  
Search Processes ◽  
Sources Of Variation ◽  
The Individual

Search – the problem of exploring a space of alternatives in order to identify target goals – is a fundamental behaviour for many species. Although its foundation lies in foraging, most studies of human search behaviour have been directed towards understanding the attentional mechanisms that underlie the efficient visual exploration of two-dimensional scenes. With this review, we aim to characterise how search behaviour can be explained across a wide range of contexts, environments, spatial scales, and populations, both typical and atypical. We first consider the generality of search processes across psychological domains. We then review studies of interspecies differences in search. Finally, we explore in detail the individual and contextual variables that affect visual search and related behaviours in established experimental psychology paradigms. Despite the heterogeneity of the findings discussed, we identify that variations in control processes, along with the ability to regulate behaviour as a function of the structure of search space and the sampling processes adopted, to be central to explanations of variations in search behaviour. We propose a tentative theoretical model aimed at integrating these notions and close by exploring questions that remain unaddressed.

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