The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature (T) 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 zero−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)⟩ due to the structural transformation. The broad evolution and sudden changes of elastic parameters ⟨C11(T)⟩, ⟨C22(T)⟩, and ⟨C12(T)⟩ of these atomically-thin phase-change membranes establishes a heretofore overlooked connection among 2D materials and soft matter.
@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