Monoclinic Phase and Competition Between Transformation Modes in the Phase Transition Between Orthorhombic and Triclinic Phases of Crystalline Polyethylene

Ivan A. Strelnikov; Elena A. Zubova

Macromolecular Research, Vol.29, No.12, 851-854, December, 2021

DOI10.1007/s13233-021-9101-9 Export Citation

Monoclinic Phase and Competition Between Transformation Modes in the Phase Transition Between Orthorhombic and Triclinic Phases of Crystalline Polyethylene

Ivan A. Strelnikov, and Elena A. Zubova^†

N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 4 Kosygin Street, Moscow 119991, Russia, Russian Federation

E-mail:

We describe the results of the molecular dynamics (MD) simulation1 of shear-induced martensitic phase transition between the orthorhombic and triclinic phases of crystalline polyethylene (PE). The transition is induced according to two transformation modes observed in experiment on PE single crystals. The kinetics of the transitions proves to depend on the shear rate. Rapid deformation favors the transition directly to the triclinic phase. On the other hand, slow deformation favors the two-stage transition: first to the intermediate monoclinic phase 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.

Keywords:polyethylene;martensitic phase transition;intermediate monoclinic phase;twist defects

[References]

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Allan P, Bevis M, Proc. R. Soc. A, 341, 75 (1974)
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Fontana L, Vinh DQ, Santoro M, Scandolo S, Gorelli FA, Bini R, Hanfland M, Phys. Rev. B, 75, 174112 (2007)
Seto T, Hara T, Tanaka K, Jpn. J. Appl. Phys., 7, 31 (1968)
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Bevis M, Crellin EB, Polymer, 12, 666 (1971)
Allan P, Crellin EB, Bevis M, Philos. Mag., 27, 127 (1973)
Allan P, Bevis M, Proc. R. Soc. A, 341, 75 (1974)
Acton AF, Bevis M, Crocker AG, Ross NDH, Proc. R. Soc. A, 320, 101 (1970)
Fontana L, Santoro M, Bini R, Vinh DQ, Scandolo S, J. Chem. Phys., 133, 204502 (2010)
Cheatham TE, Cieplak P, Kollman PA, J. Biomol. Struct. Dyn., 16, 845 (1999)
Plimpton S, J. Comput. Phys., 117, 1 (1995)
http://lammps.sandia.gov/index.html.
Humphrey W, Dalke A, Schulten K, J. Molec. Graphics, 1996, Vol. 14, pp. 33-38. http://www.ks.uiuc.edu/Research/vmd/.
Zubova EA, Balabaev NK, Musienko AI, Gusarova EB, Mazo MA, Manevitch LI, Berlin AA, J. Chem. Phys., 136, 224906 (2012)
Zubova EA, Encyclopedia of Polymers and Composites, S. Palsule, Ed., Springer, Berlin, Heidelberg, 2013.

[1] Strelnikov IA, Zubova EA, Phys. Rev. B, 99, 134104 (2019)

[2] Kiho H, Peterlin A, Geil PH, J. Appl. Phys., 35, 1599 (1964)

[3] Allan P, Bevis M, Proc. R. Soc. A, 341, 75 (1974)

[4] Miyaji H, Asahi T, Miyamoto Y, Asai K, J. Polym. Sci. B: Polym. Phys., 25, 159 (1987)

[5] Fontana L, Vinh DQ, Santoro M, Scandolo S, Gorelli FA, Bini R, Hanfland M, Phys. Rev. B, 75, 174112 (2007)

[6] Seto T, Hara T, Tanaka K, Jpn. J. Appl. Phys., 7, 31 (1968)

[7] Young RJ, Bowden PB, Philos. Mag., 29, 1061 (1974)

[8] Bevis M, Crellin EB, Polymer, 12, 666 (1971)

[9] Allan P, Crellin EB, Bevis M, Philos. Mag., 27, 127 (1973)

[10] Allan P, Bevis M, Proc. R. Soc. A, 341, 75 (1974)

[11] Acton AF, Bevis M, Crocker AG, Ross NDH, Proc. R. Soc. A, 320, 101 (1970)

[12] Fontana L, Santoro M, Bini R, Vinh DQ, Scandolo S, J. Chem. Phys., 133, 204502 (2010)

[13] Cheatham TE, Cieplak P, Kollman PA, J. Biomol. Struct. Dyn., 16, 845 (1999)

[14] Plimpton S, J. Comput. Phys., 117, 1 (1995)

[15] http://lammps.sandia.gov/index.html.

[16] Humphrey W, Dalke A, Schulten K, J. Molec. Graphics, 1996, Vol. 14, pp. 33-38. http://www.ks.uiuc.edu/Research/vmd/.

[17] Zubova EA, Balabaev NK, Musienko AI, Gusarova EB, Mazo MA, Manevitch LI, Berlin AA, J. Chem. Phys., 136, 224906 (2012)

[18] Zubova EA, Encyclopedia of Polymers and Composites, S. Palsule, Ed., Springer, Berlin, Heidelberg, 2013.