Impact of Regiodefects on the Polarization of Ferroelectric Polymers at Low Temperatures

IF 1.4 4区化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Russian Journal of Physical Chemistry B Pub Date : 2025-01-15 DOI:10.1134/S1990793124701203

V. V. Atrazhev, D. V. Dmitriev, V. Ya. Krivnov, V. I. Sultanov

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Abstract

A model is proposed to study the effect of regiodefects (opposite orientation of adjacent monomer units along a chain) on the behavior of ferroelectric polymers in an electric field at low temperatures. Within the framework of the model, it is shown that there is a smooth reorientation of the dipole moments of monomers near the regiodefects, which is in agreement with the data obtained in the molecular dynamics (MD) calculations. An analytical expression is obtained for the dependence of the average polarization on the temperature, electric field, and concentration of regiodefects is obtained. Comparison with the MD calculations allows us to estimate the bond stiffness of neighboring monomers and the induced electric field. The quantum version of the proposed model is studied. It is shown that the ground state is singlet, and excitations can be either gaped or gapless, depending on the parity of the number of monomers between defects. There is a plateau on the zero-temperature magnetization curve.

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区域缺陷对铁电聚合物低温极化的影响

提出了一个研究区域缺陷（沿链相邻单体单元取向相反）对低温电场下铁电聚合物行为影响的模型。在该模型的框架内，发现单体偶极矩在区域缺陷附近有一个平滑的重定向，这与分子动力学（MD）计算的数据一致。得到了平均极化与温度、电场和区域缺陷浓度的关系的解析表达式。通过与MD计算的比较，我们可以估计相邻单体的键刚度和感应电场。研究了所提模型的量子版本。结果表明，基态是单重态，激发可以是有间隙的，也可以是无间隙的，这取决于缺陷之间单体数量的宇称。在零温度磁化曲线上有一个平台。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Russian Journal of Physical Chemistry B 化学-物理：原子、分子和化学物理

CiteScore

2.20

自引率

71.40%

发文量

106

审稿时长

4-8 weeks

期刊介绍： Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.