Investigation of deposition of nanofilms on a porous aluminium oxide substrate by mathematical modeling techniques

Vakhrushev, A. V.; Severyukhin, A. V.; Fedotov, A. Yu.; Валеев, Р. Г.

doi:10.7242/1999-6691/2016.9.1.6

Cited by 6 publications

(3 citation statements)

References 27 publications

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“…In mathematical modeling of the initial stage of condensation overgrowing of pores in alumina, the authors of [28] predict: for silver and gold uniform pore coating with subsidence; for iron -overgrowing islets and forming a nanostructure inside the pore; for palladium atoms -film subsidence over the pore and the preservation of a non-overgrowing hole. A significant discrepancy with the experiment is due to the short counting time, however, the experimental results for the PdCu ion-plasma condensate indicate a nanostructuring of the condensate inside the pore diameter from 60 to 450 nm, both for Al2O3 and SiO2.…”

Section: Resultsmentioning

confidence: 99%

Growth morphology and structure of PdCu ion-plasma condensate in the pores of SiO2 and Al2O3 amorphous matrices

Presnyakov

Sinetskaya

Kaniukov

et al. 2018

Journal of Crystal Growth

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The features of the growth morphology and structure of ion-plasma palladium-copper condensate both on the surface and in the pores of amorphous SiO2 and Al2O3 matrices were studied by scanning electron microscopy and high resolution transmission electron microscopy. Differences in the morphology and crystal structure of the metallic ion-plasma condensate obtained by magnetron sputtering deposition of the PdCu alloy on the surface and in a limited pore volume were shown and substantiated. The main regularities of the ion-plasma condensates formation on a developed surface with a high open porosity were discussed.

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Section: Resultsmentioning

confidence: 99%

Growth morphology and structure of PdCu ion-plasma condensate in the pores of SiO2 and Al2O3 amorphous matrices

Presnyakov

Sinetskaya

Kaniukov

et al. 2018

Journal of Crystal Growth

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“…In the work, the many-particle potential of MEAM (modified embedded atom method) was used for the problems to be solved. The mathematical model of molecular dynamics and MEAM potential is described in more detail in previously published papers [25][26][27]. The total potential energy of the nanosystem in MEAM is represented by the sum of the energies of individual atoms…”

Section: Theoretical Bases Of the Molecular Dynamics Methodsmentioning

confidence: 99%

Simulation of deformation and fracture processes in nanocomposites

Vakhrushev

Fedotov

2019

Frattura Ed Integrità Strutturale

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The paper studies the processes of deformation and fracture in nanocomposites. The study was carried out by the method of mathematical modeling. The behavior of the nanosystem was described by the molecular dynamics apparatus. A modified immersed atom method was used as a potential. Demonstrated theoretical approaches to the study of the mechanical properties of nanocosposites and the processes of their failure. Formulas for calculating the stress, strain tensors and displacement were given. To maintain a constant temperature in the nanosystem, a Nose-Hoover thermostat was used. The failure of nanocomposites was considered in the process of tension and shear deformation. Pure aluminum, a composite with an aluminum matrix and a filler in the form of spherical iron particles, and a composite with an aluminum matrix and a filler in the form of a cylindrical iron fiber were used as samples. After the filler was introduced into the nanocomposite, the sample was relaxed to ensure its more stable state. The simulation allowed us to establish the basic laws of changes in the atomic structure of the matrix and nanocomposite fillers during deformation and fracture. It is shown that the processes of deformation and failure of nanocomposites substantially depend both on the structure and types of loading of the material. The results of the research can be used to study the processes of deformation of nanocomposite materials with promising functional properties.

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“…The aim of the work is to demonstrate the relevance of using the family of quantum mechanics methods, their evolution and optimization to study various properties and structure features of nanomaterials, including symmetry effects, for example, in Josephson contacts in spintronics devices. The use of mathematical modeling methods for the study of specific technological processes and nanostructured materials is described in the authors' previously published works [47][48][49][50][51][52][53][54].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Basis of Quantum-Mechanical Modeling of Functional Nanostructures

et al. 2021

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The paper presents an analytical review of theoretical methods for modeling functional nanostructures. The main evolutionary changes in the approaches of quantum-mechanical modeling are described. The foundations of the first-principal theory are considered, including the stationery and time-dependent Schrödinger equations, wave functions, the form of writing energy operators, and the principles of solving equations. The idea and specifics of describing the motion and interaction of nuclei and electrons in the framework of the theory of the electron density functional are presented. Common approximations and approaches in the methods of quantum mechanics are presented, including the Born–Oppenheimer approximation, the Hartree–Fock approximation, the Thomas–Fermi theory, the Hohenberg–Kohn theorems, and the Kohn–Sham formalism. Various options for describing the exchange–correlation energy in the theory of the electron density functional are considered, such as the local density approximation, generalized and meta-generalized gradient approximations, and hybridization of the generalized gradient method. The development of methods of quantum mechanics to quantum molecular dynamics or the dynamics of Car–Parrinello is shown. The basic idea of combining classical molecular modeling with calculations of the electronic structure, which is reflected in the potentials of the embedded atom, is described.

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Investigation of deposition of nanofilms on a porous aluminium oxide substrate by mathematical modeling techniques

Cited by 6 publications

References 27 publications

Growth morphology and structure of PdCu ion-plasma condensate in the pores of SiO2 and Al2O3 amorphous matrices

Growth morphology and structure of PdCu ion-plasma condensate in the pores of SiO2 and Al2O3 amorphous matrices

Simulation of deformation and fracture processes in nanocomposites

Theoretical Basis of Quantum-Mechanical Modeling of Functional Nanostructures

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