Breathing subsonic crowdion in Morse lattices

Chetverikov, A. P.; Shepelev, Igor A.; Korznikova, Elena A.; Kistanov, Andrey A.; Velárde, Manuel G.

doi:10.1016/j.cocom.2017.09.004

Cited by 38 publications

(13 citation statements)

References 46 publications

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“…where D e is the binding energy, R e -distance for potential energy minimum and β -potential parameter. Morse potential was previously successfully used for the investigation of discrete breathers in two-and three-dimensional crystals (Dmitriev et al 2010;Chetverikov et al 2017), studying of the martensitic transformation Babicheva et al 2015), hydrogen impurities in Pd and Ni (Poletaev et al 2017), cutting process of Nibased superalloy using SiC tools (Hao et al 2019) to name a few. Numerous molecular dynamics simulations of Ni nanoparticles are conducted using embedded atom method parametrization for interatomic potential that reproduces reasonably well the properties of Ni clusters.…”

Section: Potential Functionmentioning

confidence: 99%

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina

Baimova

Mulyukov

2019

Mech Adv Mater Mod Process

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Ni nanoparticle on a graphene substrate, inside the fullerene and carbon nanotube was studied by molecular dynamics simulation technique. Morse interatomic potential have been used for Ni-Ni and Ni-C interactions, and AIREBO potential has been used for CC interaction. The pairwise Morse potential was chosen for the description of the Ni-C interaction because of its simplicity. It is shown that Morse potential can satisfactory reproduce the properties of graphene-nickel system. The effect of boundary conditions on the interaction of Ni nanoparticle and graphene sheet are investigated. It is shown, that if the edges of graphene plane are set to be free, coverage of Ni nanoparticle by graphene or just crumpling of graphene is observed depending on the size of nanoparticle. It is found, that Ni nanoparticle tend to attach to the carbon surface-graphene plane or the shell of fullerene and nanotube. Moreover, Ni nanoparticle induce the deformation of the surface of carbon polymorph. The obtained results are potentially important for understanding of the fabrication of metal-carbon composites and interaction between graphene and metal nanoparticles in such a system.

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Section: Potential Functionmentioning

confidence: 99%

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina

Baimova

Mulyukov

2019

Mech Adv Mater Mod Process

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“…In the high energy cascade displacement with the PKA energy exceeding 10 keV, when the secondary waves interfere, they create large interstitial clusters in the intersection volume [12,30]. In a number of recent works [36,37,38,39], the authors describe the formation of crowdion clusters moving at supersonic and subsonic speeds under irradiation. These crowdion clusters can be formed in 1D-crowdion (N-crowdions) or 2D (M × N-crowdions) or 3D (M × N × K-crowdions) and their dynamics could play an important role in the transfer of mass, energy and the formation of permanent defects in the crystalline solid under irradiation.…”

Section: Defect Clusteringmentioning

confidence: 99%

Molecular dynamics simulation of displacement cascades in B2 NiAl

2019

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This study is focused on the behavior of B2 NiAl alloy under irradiation. For achieving this aim, we performed a series of molecular dynamics simulations of displacement cascades with the primary knock-on atom (PKA) energy from 1 keV to 40 keV. To ensure that the boundary effects were not important, the simulation boxes contained from 60 × 60 × 60 to 112 ×112 ×112 unit cells with 432 000 to 2 809 856 atoms, depending on the PKA energy. To correctly reproduce atomic interactions at short distances, the Mishin EAM potentials were stiffened in a short range using polynomial regression to join the equilibrium part of the EAM potential to a short range of ZBL potential and intermediate interatomic distance with the corresponding pairwise energy based on the density function theory calculation. To obtain statistically meaningful results, 10 simulations were performed for each PKA energy. Each cascade simulation lasted approximately from 12 ps to 42 ps, depending on the PKA energy; in these time intervals the number of Frenkel pairs (FP) became stable. We discuss in detail the time evolution of Frenkel pairs, the avalanche effect in the sonic phase and the origin of the permanent defect. The results from our simulations, including the number of stable Frenkel pairs, chemical composition, clustering of the defect production are in good agreement with the reports from the literature.

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“…The existence of such states is possible because the lattice can possess a local minimum of potential energy: the particle which is knocked out from its equilibrium position can get stuck between sites of the lattice. Such defects can arise, for example, as a result of propagation of a crowdion [30][31][32]. To excite the crowdion, one or several particles will be given initial momentum large enough to overcome the potential barrier and jump to the neighboring site [30].…”

Section: Stationary Modesmentioning

confidence: 99%

“…In this paper we consider the dynamics of one of the examples of active matter -a lattice of active particles with potential interaction. There exists a large body of literature on different localized excitations in conservative lattices (see, e.g., [25][26][27][28][29][30][31][32][33][34][35]). In those works it has been found that solitons and mobile discrete breathers of different configurations can propagate in two-dimensional lattices.…”

Section: Introductionmentioning

confidence: 99%

Stationary Modes and Localized Metastable States in a Triangular Lattice of Active Particles

Sergeev¹,

Korznikova²,

Chetverikov³

2018

Nelin. Dinam.

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The dynamics of a triangular lattice consisting of active particles is studied. Particles with nonlinear friction interact via nonlinear forces of Morse potential. Nonlinear friction slows down fast particles and accelerates slow ones. Each particle interacts mainly with the nearest neighbors due to the choice of the cutoff radius. Stationary modes (attractors) and metastable states of the lattice are studied by methods of numerical simulation. It is shown that the main attractor of the system under consideration is the so-called translational mode-the state with equal and unidirectional velocities of all particles. For some parameter values translational modes with defects in the form of vacancies and interstitial particles are possible. Metastable localized states are presented by the plane soliton-like waves (M-solitons) with inherent velocity and density maxima. The lifetime of such states depends on the lattice parameters and the wavefront width. All metastable states transform into the translational mode after a transient process.

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Breathing subsonic crowdion in Morse lattices

Cited by 38 publications

References 46 publications

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Molecular dynamics simulation of displacement cascades in B2 NiAl

Stationary Modes and Localized Metastable States in a Triangular Lattice of Active Particles

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