Ab initioelectronic structure calculation of disorder ternary alloys: A reciprocal-space formulation

2010 ◽  
Vol 81 (18) ◽  
Author(s):  
Aftab Alam ◽  
Abhijit Mookerjee
Keyword(s):  
Structure Calculation ◽  
Reciprocal Space ◽  
Ternary Alloys ◽  
Space Formulation

scholarly journals A reciprocal-space formulation of mixed quantum–classical dynamics

2021 ◽  
Vol 154 (22) ◽  
pp. 224101
Author(s):  
Alex Krotz ◽  
Justin Provazza ◽  
Roel Tempelaar
Keyword(s):  
Reciprocal Space ◽  
Classical Dynamics ◽  
Space Formulation

On the fitting of model electron densities into EM reconstructions: a reciprocal-space formulation

2002 ◽  
Vol 58 (10) ◽  
pp. 1820-1825 ◽  
Author(s):  
J. Navaza ◽  
J. Lepault ◽  
F. A. Rey ◽  
C. Álvarez-Rúa ◽  
J. Borge
Keyword(s):  
Reciprocal Space ◽  
Electron Densities ◽  
Space Formulation

Calculation of structure images of crystalline defects

1978 ◽  
Vol 36 (1) ◽  
pp. 282-283
Author(s):  
M.A. O'Keefe ◽  
Sumio Iijima
Keyword(s):  
Diffuse Scattering ◽  
Computing Time ◽  
Continuous Distribution ◽  
Sampling Interval ◽  
Reciprocal Space ◽  
Objective Lens ◽  
Lattice Images ◽  
Slice Method ◽  
Space Cell ◽  
Beam Lattice

We have extended the multi-slice method of computating many-beam lattice images of perfect crystals to calculations for imperfect crystals using the artificial superlattice approach. Electron waves scattered from faulted regions of crystals are distributed continuously in reciprocal space, and all these waves interact dynamically with each other to give diffuse scattering patterns.In the computation, this continuous distribution can be sampled only at a finite number of regularly spaced points in reciprocal space, and thus finer sampling gives an improved approximation. The larger cell also allows us to defocus the objective lens further before adjacent defect images overlap, producing spurious computational Fourier images. However, smaller cells allow us to sample the direct space cell more finely; since the two-dimensional arrays in our program are limited to 128X128 and the sampling interval shoud be less than 1/2Å (and preferably only 1/4Å), superlattice sizes are limited to 40 to 60Å. Apart from finding a compromis superlattice cell size, computing time must be conserved.

Diffraction from arrays of antiphase boundaries in ordered III-V alloys

1987 ◽  
Vol 45 ◽  
pp. 312-313
Author(s):  
T. S. Kuan
Keyword(s):  
High Surface ◽  
Growth Conditions ◽  
Ternary Alloys ◽  
Local Growth ◽  
Antiphase Boundaries ◽  
Surface Mobility ◽  
Ordered Phases ◽  
Diffraction Patterns ◽  
Atomically Flat ◽  
Degree Of Order

Recent electron diffraction studies have found ordered phases in AlxGa1-xAs, GaAsxSb1-x, and InxGa1-xAs alloy systems, and these ordered phases are likely to be found in many other III-V ternary alloys as well. The presence of ordered phases in these alloys was detected in the diffraction patterns through the appearance of superstructure reflections between the Bragg peaks (Fig. 1). The ordered phase observed in the AlxGa1-xAs and InxGa1-xAs systems is of the CuAu-I type, whereas in GaAsxSb1-x this phase and a chalcopyrite type ordered phase can be present simultaneously. The degree of order in these alloys is strongly dependent on the growth conditions, and during the growth of these alloys, high surface mobility of the depositing species is essential for the onset of ordering. Thus, the growth on atomically flat (110) surfaces usually produces much stronger ordering than the growth on (100) surfaces. The degree of order is also affected by the presence of antiphase boundaries (APBs) in the ordered phase. As shown in Fig. 2(a), a perfectly ordered In0.5Ga0.5As structure grown along the <110> direction consists of alternating InAs and GaAs monolayers, but due to local growth fluctuations, two types of APBs can occur: one involves two consecutive InAs monolayers and the other involves two consecutive GaAs monolayers.

In situ TEM observations of melting in nanosized eutectic Pb-Cd inclusions embedded in Al

1996 ◽  
Vol 54 ◽  
pp. 986-987
Author(s):  
S. Hagège ◽  
U. Dahmen ◽  
E. Johnson ◽  
A. Johansen ◽  
V.S. Tuboltsev
Keyword(s):  
Electron Microscope ◽  
Melt Spinning ◽  
Ternary Alloys ◽  
Solid Matrix ◽  
Eutectic System ◽  
In Situ Tem ◽  
In Situ Observation ◽  
Orientation Relationships ◽  
Transmission Electron

Small particles of a low-melting phase embedded in a solid matrix with a higher melting point offer the possibility of studying the mechanisms of melting and solidification directly by in-situ observation in a transmission electron microscope. Previous studies of Pb, Cd and other low-melting inclusions embedded in an Al matrix have shown well-defined orientation relationships, strongly faceted shapes, and an unusual size-dependent superheating before melting.[e.g. 1,2].In the present study we have examined the shapes and thermal behavior of eutectic Pb-Cd inclusions in Al. Pb and Cd form a simple eutectic system with each other, but both elements are insoluble in solid Al. Ternary alloys of Al (Pb,Cd) were prepared from high purity elements by melt spinning or by sequential ion implantation of the two alloying additions to achieve a total alloying addition of up to lat%. TEM observations were made using a heating stage in a 200kV electron microscope equipped with a video system for recording dynamic behavior.

Electron microscope studies of the plastic deformation of ternary alloys based on GaAs

1990 ◽  
Vol 48 (4) ◽  
pp. 1120-1120
Author(s):  
R. Haswell ◽  
U. Bangert ◽  
P. Charsley
Keyword(s):  
Plastic Deformation ◽  
Electron Microscope ◽  
Room Temperature ◽  
Stacking Faults ◽  
The Other ◽  
Ternary Alloys ◽  
Dislocation Mobility ◽  
Semiconducting Materials ◽  
Micro Indentation

A knowledge of the behaviour of dislocations in semiconducting materials is essential to the understanding of devices which use them . This work is concerned with dislocations in alloys related to the semiconductor GaAs . Previous work on GaAs has shown that microtwinning occurs on one of the <110> rosette arms after indentation in preference to the other . We have shown that the effect of replacing some of the Ga atoms by Al results in microtwinning in both of the rosette arms.In the work to be reported dislocations in specimens of different compositions of Gax Al(1-x) As and Gax In(1-x) As have been studied by using micro indentation on a (001) face at room temperature . A range of electron microscope techniques have been used to investigate the type of dislocations and stacking faults/microtwins in the rosette arms , which are parallel to the [110] and [10] , as a function of composition for both alloys . Under certain conditions microtwinning occurs in both directions . This will be discussed in terms of the dislocation mobility.

Time-resolved X-ray reciprocal space mapping of the crystal under external electric field

2018 ◽  
Vol 189 (02) ◽  
pp. 187-194 ◽  
Author(s):  
Nikita V. Marchenkov ◽  
Anton G. Kulikov ◽  
Ivan I. Atknin ◽  
Arsen A. Petrenko ◽  
Alexander E. Blagov ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Space Mapping ◽  
Reciprocal Space ◽  
Reciprocal Space Mapping ◽  
Time Resolved ◽  
X Ray
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