Vacancy mobility in polymer crystals

Zubova, E. A.; Manevich, L. I.; Балабаев, Н. К.

doi:10.1134/1.558832

Cited by 11 publications

(8 citation statements)

References 9 publications

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“…We now describe the results [15] of simulating the evolution of vacancies with initial velocities of 0.9, 0.45, and 0.1 times that of sound (13.2, 6.6, and 1.5 km/s) in a stably equilibrium crystal (Fig. 2, frame 1).…”

Section: Type Of Vacancy Mobilitymentioning

confidence: 99%

Dynamics of Soliton-Like Excitations in a Chain of a Polymer Crystal: Influence of Neighbouring Chains Mobility

Zubova¹,

Балабаев²

2001

JNMP

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Section: Type Of Vacancy Mobilitymentioning

confidence: 99%

Dynamics of Soliton-Like Excitations in a Chain of a Polymer Crystal: Influence of Neighbouring Chains Mobility

Zubova¹,

Балабаев²

2001

JNMP

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“…Analogously to rotation around the axis, a long polymer chain in a PE crystal does not shift along the axis as a whole. A shift by a full chain period may be effected by motion of a vacancy (localized defect of tension) along the chain from one of its ends to another 35 . The chain diffusion between amorphous and crystalline fractions in semicrystalline samples is implemented by motion of cheaper twist-tension defects (shift by half of a chain period and twist through 180 0 brings a CH 2 group into the position of the nearest neighbor) 36 .…”

Section: Boundaries Between the Phases: Twist Defects And Tension mentioning

confidence: 99%

Shear-induced martensitic transformations in crystalline polyethylene: Direct molecular-dynamics simulations

Strelnikov

Zubova

2019

Phys. Rev. B

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For the first time, we carry out molecular dynamics (MD) simulation of shear-induced martensitic phase transitions between the orthorhombic and non-orthorhombic (triclinic and monoclinic) phases of crystalline polyethylene (PE) in the framework of a realistic all atom model of the polymer. We show that the variation of the shear rate allows observing on a nano-sample both a strongly nonequilibrium phase transition occurring by random nucleation and irregular growth of a new phase ('civilian' way, for rapid deformations) and the coherent, or 'military', kinetics (generally considered as usual for martensitic transformations). We induce transitions from the orthorhombic to the triclinic phase according to two transformation modes observed in experiment on PE single crystals. Rapid deformation favors the transition directly to the triclinic phase, slow deformation -first to the intermediate monoclinic, and only then -to the triclinic phase. The second way corresponds to the experiment on extended chain PE. We explain this result and analyze the competition between different transformation and plastic deformation modes. Rotations of PE chains around their axes necessary for the transition between the orthorhombic and non-orthorhombic phases are executed by short twist defects diffusing along the chains. The transition between the monoclinic and triclinic phases occurs through half-chain-period translations of the chains along their axes, mostly collectively, as crystallographic slips.

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“…We have chosen r 0 = 1.67͑d 0 =20, =2͒ because it corresponds to model of polyethylene crystal with "united atoms." 6,23 At this value of r 0 the background potential generated by immobile neighbors…”

Section: The 2d Strongly Anisotropic Crystal: Free and On Substratementioning

confidence: 99%

Survival condition for low-frequency quasi-one-dimensional breathers in a two-dimensional strongly anisotropic crystal

Savin¹,

Zubova

Manevitch

2005

Phys. Rev. B

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We investigate a two-dimensional ͑2D͒ strongly anisotropic crystal ͑2D SAC͒ on substrate: 2D system of coupled linear chains of particles with strong intrachain and weak interchain interactions, each chain being subjected to the sine background potential. Nonlinear dynamics of one of these chains when the rest of them are fixed is reduced to the well known Frenkel-Kontorova ͑FK͒ model. Depending on strengh of the substrate, the 2D SAC models a variety of physical systems: polymer crystals with identical chains having light side groups, an array of inductively coupled long Josephson junctions, anisotropic crystals having light and heavy sublattices. Continuum limit of the FK model, the sine-Gordon ͑sG͒ equation, allows two types of soliton solutions: topological solitons and breathers. It is known that the quasi-one-dimensional topological solitons can propagate also in a chain of 2D system of coupled chains and even in a helix chain in a three-dimensional model of polymer crystal. In contrast to this, numerical simulation shows that the long-living breathers inherent to the FK model do not exist in the 2D SAC with weak background potential. The effect changes scenario of kink-antikink collision with small relative velocity: at weak background potential the collision always results only in intensive phonon radiation while kink-antikink recombination in the FK model results in long-living low-frequency sG breather creation. We found the survival condition for breathers in the 2D SAC on substrate depending on breather frequency and strength of the background potential. The survival condition bears no relation to resonances between breather frequency and frequencies of phonon band-contrary to the case of the FK model.

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Vacancy mobility in polymer crystals

Cited by 11 publications

References 9 publications

Dynamics of Soliton-Like Excitations in a Chain of a Polymer Crystal: Influence of Neighbouring Chains Mobility

Dynamics of Soliton-Like Excitations in a Chain of a Polymer Crystal: Influence of Neighbouring Chains Mobility

Shear-induced martensitic transformations in crystalline polyethylene: Direct molecular-dynamics simulations

Survival condition for low-frequency quasi-one-dimensional breathers in a two-dimensional strongly anisotropic crystal

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