Ab initio simulation of gap discrete breathers in strained graphene

Lobzenko, Ivan; Chechin, G. M.; Bezuglova, Galina; Baimova, Julia A.; Korznikova, Elena A.; Dmitriev, Sergey V.

doi:10.1134/s1063783416030203

Cited by 49 publications

(20 citation statements)

References 41 publications

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“…That is why in the present molecular dynamics study based on the Savin potential 50 we focus on the gap DBs in strained graphene. Importantly, the existence of the gap DBs with in-plane vibrations in strained graphene has been confirmed with the aid of ab initio simulations based on the DFT theory 47 . A number of experimental and especially theoretical works have shown that DBs do exist in various crystals [9][10][11][12][13]15,[51][52][53][54][55] .…”

Section: Introductionmentioning

confidence: 81%

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Energy transfer in strained graphene assisted by discrete breathers excited by external ac driving

et al. 2017

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In the present molecular dynamics study, external ac driving is used at frequencies outside the phonon spectrum to excite gap DBs in uniformly strained graphene nanoribbon. Harmonic displacement or harmonic force is applied to a zigzag atomic chain of graphene. In the former case non-propagating DBs are excited on the atoms next to the driven atoms, while in the latter case the excited DBs propagate along the nanoribbon. The energy transfer along the nanoribbon assisted by the DBs is investigated in detail and the differences between harmonic displacement driving and harmonic force driving are discussed. It is concluded that the amplitude of external driving at out of phonon spectrum frequencies should not necessarily be large to obtain a noticeable energy transfer to the system. Overall, our results suggest that external harmonic driving even at relatively small driving amplitudes can be used to control excitation of DBs and consequently the energy transfer to the system.

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Section: Introductionmentioning

confidence: 81%

“…8, respectively. The explanation is that strained graphene does not support breathers with frequencies above the phonon spectrum 47 . Instead of that, gap DBs (with frequencies within the gap of phonon spectrum) do exist in graphene under the strain 44 and they assist energy transport at driving frequencies within the gap.…”

Section: Discussionmentioning

confidence: 99%

Energy transfer in strained graphene assisted by discrete breathers excited by external ac driving

et al. 2017

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“…DBs can be highly localized, e.g., gap DBs are localized practically on a single atom in graphane and in the NaCl family ionic crystals with considerable difference in atomic masses of anions and cations [18][19][20]; in strained graphene DB is localized on a pair of carbon atoms vibrating out-of-phase [21][22][23]. Such DBs are very easy to excite, e.g., by initial displacement of one or two atoms that have large vibration amplitudes.…”

Section: How To Excite a Db?mentioning

confidence: 99%

Discrete breathers in metals and ordered alloys

Dmitriev

2017

NOLTA

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It has been rigorously proved that nonlinear lattices can support spatially localized and periodic in time vibrational modes called either discrete breathers (DBs) or intrinsic localized modes (ILMs). DB does not radiate its energy because its frequency does not belong to the spectrum of small-amplitude running waves. Discreteness and nonlinearity are often said to be the two major necessary conditions for the existence of DBs. Interatomic interactions are nonlinear and the discovery of DBs in crystals, which are nonlinear lattices at the atomic scale, was just a question of time. The first successful attempt to excite DB in alkali-halide NaI crystal in molecular dynamics simulations dates back to 1997. However, the first report on DBs in pure metals was delayed till 2011. In this review we discuss the reason of this delay, describe the latest results on DBs in pure metals and ordered alloys, and outline the open problems in this area.

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“…Например, ме-тод молекулярной динамики, основанный на приме-нении эмпирических межатомных потенциалов, позво-лил обнаружить и подробно изучить свойства ДБ в кристаллах различных типов . Более точным является метод первопринципного моделирования, ос-нованный на теории функционала плотности, который не требует предположений о межатомных потенциа-лах [51,52].…”

Section: Introductionunclassified

Свойства Движущихся Дискретных Бризеров В Бериллии

Бачурина¹,

Мурзаев²,

Семенов³

et al. 2018

Физика Твердого Тела

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Discrete breathers (DBs) have been described among pure metals with face-centered cubic (FCC) and body-centered cubic (BCC) lattice, but for hexagonal close-packed (HCP) metals, their properties are little studied. In this paper, the properties of standing and moving DBs in beryllium HCP metal are analyzed by the molecular dynamics method using the many-body interatomic potential. It is shown that the DB is localized in a close-packed atomic row in the basal plane, while oscillations with a large amplitude along the close-packed row are made by two or three atoms, moving in antiphase with the nearest neighbors. Dependences of the DB frequency on the amplitude, as well as the velocity of the DB on its amplitude and on parameter δ, which determines the phase difference of the oscillations of neighboring atoms, are obtained. The maximum velocity of the DB movement in beryllium reaches 4.35 km/s, which is 33.7% of the velocity of longitudinal sound waves. The obtained results supplement our concepts about the mechanisms of localization and energy transport in HCP metals.

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Ab initio simulation of gap discrete breathers in strained graphene

Cited by 49 publications

References 41 publications

Energy transfer in strained graphene assisted by discrete breathers excited by external ac driving

Energy transfer in strained graphene assisted by discrete breathers excited by external ac driving

Discrete breathers in metals and ordered alloys

Свойства Движущихся Дискретных Бризеров В Бериллии

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