scholarly journals Analysis of the sharpness of interfaces in short-period GaN/AlN superlattices using Raman spectroscopy data

2021 ◽  
Vol 2103 (1) ◽  
pp. 012147
Author(s):  
Yu V Davydov ◽  
E M Roginskii ◽  
Yu E Kitaev ◽  
A N Smirnov ◽  
I A Eliseyev ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Growth Process ◽  
Random Element ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Interface Quality ◽  
Interface Diffusion ◽  
Short Period ◽  
Comparison Of The Results ◽  
Confined Phonons

Abstract The results of joint theoretical and experimental studies aimed at revealing features in the Raman spectra, which can be used for evaluation of the interface quality between GaN and AlN layers in short-period GaN/AlN superlattices (SLs) are presented. The Raman spectra for SLs with sharp interface and with different degree of interface diffusion are simulated by ab initio calculations and within the framework of random-element isodisplacement model, respectively. The comparison of the results of theoretical calculations and experimental data obtained on PA MBE and MOVPE grown SLs, leads to conclusion that the spectral region of the A1(LO) confined phonons is very sensitive to the degree of interface sharpness. As a result of comprehensive studies, the correlations between the parameters of the A1(LO) confined phonons and the structure of SLs are obtained. The results of the complex studies can be used to optimize the parameters of the growth process in order to form structurally perfect short-period GaN/AlN SLs.

scholarly journals The Effect of Interface Diffusion on Raman Spectra of Wurtzite Short-Period GaN/AlN Superlattices

Nanomaterials ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 2396
Author(s):  
Valery Davydov ◽  
Evgenii M. Roginskii ◽  
Yuri Kitaev ◽  
Alexander Smirnov ◽  
Ilya Eliseyev ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Random Element ◽  
Theoretical Calculations ◽  
Structural Characteristics ◽  
Interface Quality ◽  
Interface Diffusion ◽  
Short Period ◽  
Comparison Of The Results ◽  
Sharp Interfaces ◽  
Confined Phonons

We present an extensive theoretical and experimental study to identify the effect on the Raman spectrum due to interface interdiffusion between GaN and AlN layers in short-period GaN/AlN superlattices (SLs). The Raman spectra for SLs with sharp interfaces and with different degree of interface diffusion are simulated by ab initio calculations and within the framework of the random-element isodisplacement model. The comparison of the results of theoretical calculations and experimental data obtained on PA MBE and MOVPE grown SLs, showed that the bands related to A1(LO) confined phonons are very sensitive to the degree of interface diffusion. As a result, a correlation between the Raman spectra in the range of A1(LO) confined phonons and the interface quality in SLs is obtained. This opens up new possibilities for the analysis of the structural characteristics of short-period GaN/AlN SLs using Raman spectroscopy.

Research of stamping of unequal channel bars. Part 5. Methods for calculating the extrusion of channels. 3. Calculations of the extrusion of the hardening material

2021 ◽  
pp. 73-77
Author(s):  
A.L. Vorontsov
Keyword(s):  
Plane Strain ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
High Accuracy ◽  
Hardening Material ◽  
Die Forging ◽  
Comparison Of The Results

Experimental studies on the extrusion of channels from a hardening material have carried out. Comparison of the results with theoretical calculations showed the high accuracy of the obtained formulas. Keywords: die forging, extrusion, misalignment, punch, matrix, plane strain. [email protected]

Validation of Numerical Models Used for Designing the Composite Blade for ILX-27 Rotorcraft

2019 ◽  
Vol 2019 (4) ◽  
pp. 23-31
Author(s):  
Jakub Wilk ◽  
Radosław Guzikowski
Keyword(s):  
Epoxy Composite ◽  
Numerical Models ◽  
Experimental Studies ◽  
Strength Analysis ◽  
Laminate Glass ◽  
Composite Blade ◽  
Real Objects ◽  
Validation Procedure ◽  
Research Objects ◽  
Comparison Of The Results

Abstract The paper presents the validation procedure of the model used in the analysis of the composite blade for the rotor of the ILX-27 rotorcraft, designed and manufactured in the Institute of Aviation, by means of numerical analyses and tests of composite elements. Numerical analysis using finite element method and experimental studies of three research objects made of basic materials comprising the blade structure – carbon-epoxy laminate, glass-epoxy composite made of roving and foam filler – were carried out. The elements were in the form of four-point bent beams, and for comparison of the results the deflection arrow values in the middle of the beam and axial deformations on the upper and lower surfaces were selected. The procedure allowed to adjust the discrete model to real objects and to verify and correct the material data used in the strength analysis of the designed blade.

Theoretical and experimental studies of palladium-catalyzed site-selective C(sp3)−H bond functionalization enabled by transient ligands

2017 ◽  
Author(s):  
Haibo Ge ◽  
Lei Pan ◽  
Piaoping Tang ◽  
Ke Yang ◽  
Mian Wang ◽  
...  
Keyword(s):  
Bond Activation ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Bond Functionalization ◽  
Aliphatic Ketones ◽  
Site Selectivity ◽  
Mechanistic Investigation ◽  
Palladium Catalyzed ◽  
Metal Catalyzed ◽  
Site Selective

Transition metal-catalyzed selective C–H bond functionalization enabled by transient ligands has become an extremely attractive topic due to its economical and greener characteristics. However, catalytic pathways of this reaction process on unactivated sp<sup>3</sup> carbons of reactants have not been well studied yet. Herein, detailed mechanistic investigation on Pd-catalyzed C(sp<sup>3</sup>)–H bond activation with amino acids as transient ligands has been systematically conducted. The theoretical calculations showed that higher angle distortion of C(sp2)-H bond over C(sp3)-H bond and stronger nucleophilicity of benzylic anion over its aromatic counterpart, leading to higher reactivity of corresponding C(sp<sup>3</sup>)–H bonds; the angle strain of the directing rings of key intermediates determines the site-selectivity of aliphatic ketone substrates; replacement of glycine with β-alanine as the transient ligand can decrease the angle tension of the directing rings. Synthetic experiments have confirmed that β-alanine is indeed a more efficient transient ligand for arylation of β-secondary carbons of linear aliphatic ketones than its glycine counterpart.<br><br>

scholarly journals Phonons in Short-Period GaN/AlN Superlattices: Group-Theoretical Analysis, Ab initio Calculations, and Raman Spectra

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 286
Author(s):  
Valery Davydov ◽  
Evgenii Roginskii ◽  
Yuri Kitaev ◽  
Alexander Smirnov ◽  
Ilya Eliseyev ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Density Functional ◽  
Structural Characteristics ◽  
Vibrational Modes ◽  
Phonon Modes ◽  
Short Period ◽  
Group Theoretical Analysis

We report the results of experimental and theoretical studies of phonon modes in GaN/AlN superlattices (SLs) with a period of several atomic layers, grown by submonolayer digital plasma-assisted molecular-beam epitaxy, which have a great potential for use in quantum and stress engineering. Using detailed group-theoretical analysis, the genesis of the SL vibrational modes from the modes of bulk AlN and GaN crystals is established. Ab initio calculations in the framework of the density functional theory, aimed at studying the phonon states, are performed for SLs with both equal and unequal layer thicknesses. The frequencies of the vibrational modes are calculated, and atomic displacement patterns are obtained. Raman spectra are calculated and compared with the experimental ones. The results of the ab initio calculations are in good agreement with the experimental Raman spectra and the results of the group-theoretical analysis. As a result of comprehensive studies, the correlations between the parameters of acoustic and optical phonons and the structure of SLs are obtained. This opens up new possibilities for the analysis of the structural characteristics of short-period GaN/AlN SLs using Raman spectroscopy. The results obtained can be used to optimize the growth technologies aimed to form structurally perfect short-period GaN/AlN SLs.

Spectroelectrochemical Raman Study of two α,α'-End Capped Sexithiophenes: The Effect of the Introduction of a Polarisable Sulfur Atom in the Side Chain

2000 ◽  
Vol 660 ◽  
Author(s):  
J. Casado ◽  
H. E. Katz ◽  
V. Hernández ◽  
J.T. López Navarrete
Keyword(s):  
Raman Spectra ◽  
Sulfur Atom ◽  
Theoretical Calculations ◽  
Side Chain ◽  
Atomic Charges ◽  
Raman Study ◽  
Ft Raman

ABSTRACTIn this paper, the vibrational FT-Raman spectra obtained at different anodic potentials chosen in the oxidation and reduction branches of the voltamperometric waves of two α,α'-sexithiophenes end capped with n-hexyl and n-thiohexyl groups are investigated. In order to analyze the evolution of the atomic charges and bonth lengths on going from the neutral to the doped species some theoretical calculations have been carried out.

THE HEAP PARTS MOVEMENT ON THE SHAREBOARD SURFACE OF THE POTATO HARVESTING MACHINE

2021 ◽  
Vol 14(63) (1) ◽  
pp. 127-140
Author(s):  
Serhii HRUSHETSKYI ◽  
Vitaly YAROPUD ◽  
Ihor KUPCHUK ◽  
Ruslana SEMENYSHENA
Keyword(s):  
Mathematical Model ◽  
Experimental Studies ◽  
Separation Process ◽  
Kinematic Parameters ◽  
Quality Performance ◽  
Machine Operation ◽  
Degree Of Damage ◽  
Total Capacity ◽  
Comparison Of The Results

The article is devoted to the problem of the reduction of tubers mechanical damages while providing qualitative indicators of the potato heap separation process. Theoretical and experimental dependences of the influence of design and kinematic parameters of the machine operation on the quality performance are obtained. Within the field of experimental studies, a field installation was made to investigate the potato harvester as a whole on the efficiency of separation, the degree of damage, the magnitude of losses and the total capacity for aggregation. Comparison of the results of theoretical and experimental studies showed that the developed mathematical model of the process of separation of potato heap is adequate.

Theoretical calculations of electronic Raman effects of the NO and O2 molecules

1970 ◽  
Vol 48 (14) ◽  
pp. 1664-1674 ◽  
Author(s):  
D. W. Lepard
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Theoretical Calculations ◽  
Diatomic Molecules ◽  
Wave Functions ◽  
Rotational Structure ◽  
Intermediate Case ◽  
First Time

This paper presents a method for calculating the relative intensities and Raman shifts of the rotational structure in electronic Raman spectra of diatomic molecules. The method is exact in the sense that the wave functions used for the calculations may belong to any intermediate case of Hund's coupling schemes. Using this method, theoretical calculations of the pure rotational and electronic Raman spectrum of NO, and the pure rotational Raman spectrum of O2, are presented. Although a calculated stick spectrum for NO was previously shown by Fast et al., the details of this calculation are given here for the first time.

The kinetics of Ge lateral overgrowth on SiO2

MRS Advances ◽  
2015 ◽  
Vol 1 (23) ◽  
pp. 1703-1708 ◽  
Author(s):  
M. Yako ◽  
N. J. Kawai ◽  
Y. Mizuno ◽  
K. Wada
Keyword(s):  
Growth Kinetics ◽  
Growth Rates ◽  
Growth Process ◽  
Theoretical Calculations ◽  
Film Formation ◽  
Lateral Overgrowth ◽  
Flat Film ◽  
The Difference ◽  
Kinetics Of

ABSTRACTThe kinetics of Ge lateral overgrowth on SiO2 with line-shaped Si seeds is examined. The growth process is described by the difference between the growth rates of Ge on (100) planes (GR100) and <311> facets (GR311). The theoretical calculations well reproduce the growth kinetics. It is shown that narrowing the line-seeds helps Ge coalescence and flat film formation.

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