Delocalized nonlinear vibrational modes in fcc metals; Communications in Nonlinear Science and Numerical Simulation; Vol. 104
| Parent link: | Communications in Nonlinear Science and Numerical Simulation.— , 1996- Vol. 104.— 2022.— [106039, 14 p.] |
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| מחבר תאגידי: | |
| מחברים אחרים: | , , , , |
| סיכום: | Title screen Nonlinear lattices support delocalized nonlinear vibrational modes (DNVMs) that are exact solutions to the dynamical equations of motion dictated by the lattice symmetry. Since only lattice symmetry is taken into consideration for derivation of DNVMs, they exist regardless the type of interaction between lattice points, and for arbitrary large amplitude. Here, considering space symmetry group of the fcc lattice, we derive all one-component DNVMs, whose dynamics can be described by single equation of motion. Twelve such modes are found and their dynamics are analyzed for Cu, Ni, and Al based on ab initio and molecular dynamics simulations with the use of two different interatomic potentials. Time evolution of atomic displacements, kinetic and potential energy of atoms, and stress components are reported. Frequency–amplitude dependencies of DNVMs obtained in ab initio simulations are used to assess the accuracy of the interatomic potentials. Considered interatomic potentials (by Mendelev et al. and Zhou et al.) for Al are not as accurate as for Cu and Ni. Potentials by Mendelev can be used for relatively small vibration amplitudes, not exceeding 0.1 A, while potentials by Zhou are valid for larger amplitudes. Overall, the presented family of exact solutions of the equations of atomic motion can be used to estimate the accuracy of the interatomic potentials of fcc metals at large displacements of atoms. Режим доступа: по договору с организацией-держателем ресурса |
| שפה: | אנגלית |
| יצא לאור: |
2022
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| נושאים: | |
| גישה מקוונת: | https://doi.org/10.1016/j.cnsns.2021.106039 |
| פורמט: | אלקטרוני Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=666578 |
MARC
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| 200 | 1 | |a Delocalized nonlinear vibrational modes in fcc metals |f S. A. Shcherbinin, K. A. Krylova, G. M. Chechin [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 75 tit.] | ||
| 330 | |a Nonlinear lattices support delocalized nonlinear vibrational modes (DNVMs) that are exact solutions to the dynamical equations of motion dictated by the lattice symmetry. Since only lattice symmetry is taken into consideration for derivation of DNVMs, they exist regardless the type of interaction between lattice points, and for arbitrary large amplitude. Here, considering space symmetry group of the fcc lattice, we derive all one-component DNVMs, whose dynamics can be described by single equation of motion. Twelve such modes are found and their dynamics are analyzed for Cu, Ni, and Al based on ab initio and molecular dynamics simulations with the use of two different interatomic potentials. Time evolution of atomic displacements, kinetic and potential energy of atoms, and stress components are reported. Frequency–amplitude dependencies of DNVMs obtained in ab initio simulations are used to assess the accuracy of the interatomic potentials. Considered interatomic potentials (by Mendelev et al. and Zhou et al.) for Al are not as accurate as for Cu and Ni. Potentials by Mendelev can be used for relatively small vibration amplitudes, not exceeding 0.1 A, while potentials by Zhou are valid for larger amplitudes. Overall, the presented family of exact solutions of the equations of atomic motion can be used to estimate the accuracy of the interatomic potentials of fcc metals at large displacements of atoms. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Communications in Nonlinear Science and Numerical Simulation |d 1996- | ||
| 463 | |t Vol. 104 |v [106039, 14 p.] |d 2022 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a crystal lattice | |
| 610 | 1 | |a FCC lattice | |
| 610 | 1 | |a metal | |
| 610 | 1 | |a Chaos | |
| 610 | 1 | |a микроволны | |
| 610 | 1 | |a принцип Гамильтона | |
| 610 | 1 | |a хаотические колебания | |
| 610 | 1 | |a пучки | |
| 610 | 1 | |a деформации | |
| 610 | 1 | |a nonlinear lattice dynamics | |
| 610 | 1 | |a delocalized nonlinear vibrational mode | |
| 610 | 1 | |a first principle simulations | |
| 610 | 1 | |a molecular dynamics | |
| 610 | 1 | |a кристаллическая решетка | |
| 610 | 1 | |a металлы | |
| 610 | 1 | |a молекулярная динамика | |
| 701 | 1 | |a Shcherbinin |b S. A. |g Stepan | |
| 701 | 1 | |a Krylova |b K. A. | |
| 701 | 1 | |a Chechin |b G. M. |g Georgy | |
| 701 | 1 | |a Soboleva |b E. G. |c physicist |c Associate Professor of Yurga technological Institute of Tomsk Polytechnic University, Candidate of physical and mathematical Sciences |f 1976- |g Elvira Gomerovna |3 (RuTPU)RU\TPU\pers\32994 |9 16839 | |
| 701 | 1 | |a Dmitriev |b S. V. |g Sergey Vladimirovich | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет |b Юргинский технологический институт |c (2009- ) |3 (RuTPU)RU\TPU\col\15903 |
| 801 | 2 | |a RU |b 63413507 |c 20220112 |g RCR | |
| 856 | 4 | |u https://doi.org/10.1016/j.cnsns.2021.106039 | |
| 942 | |c CF | ||