English

Elasticity of 2D ferroelectrics across their paraelectric phase transformation

Materials Science 2022-06-15 v1 Soft Condensed Matter

Abstract

The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature (TT) elasticity of paradigmatic SnSe monolayers -- ferroelectric 2D materials turning paraelectric as their unit cell (u.c.) turns from a rectangle onto a square -- is described here in a progressive manner. To begin with, their zeroT-T {\em elastic energy landscape} gives way to (Boltzmann-like) averages from which the elastic behavior is determined. These estimates are complemented with results from the strain-fluctuation method, which employs the energy landscape or {\em ab initio} molecular dynamics (MD) data. Both approaches capture the coalescence of elastic moduli C11(T)=C22(T)\langle C_{11}(T)\rangle=\langle C_{22}(T)\rangle due to the structural transformation. The broad evolution and sudden changes of elastic parameters C11(T)\langle C_{11}(T)\rangle, C22(T)\langle C_{22}(T)\rangle, and C12(T)\langle C_{12}(T)\rangle of these atomically-thin phase-change membranes establishes a heretofore overlooked connection among 2D materials and soft matter.

Keywords

Cite

@article{arxiv.2203.07647,
  title  = {Elasticity of 2D ferroelectrics across their paraelectric phase transformation},
  author = {Joseph E. Roll and John M. Davis and John W. Villanova and Salvador Barraza-Lopez},
  journal= {arXiv preprint arXiv:2203.07647},
  year   = {2022}
}

Comments

5 pages, 4 figures. Originally submitted on January 11, 2022