Auxetic Response in Two-Dimensional MXenes with Atomically Defined Perforations

TL;DR

This study uses molecular dynamics simulations to explore how perforated 2D MXene materials exhibit tunable auxetic behavior, revealing the influence of perforation geometry and surface chemistry on their negative Poisson's ratio.

Contribution

It introduces a detailed atomistic analysis of auxetic responses in perforated MXenes, highlighting the role of geometry and surface termination in mechanical behavior.

Findings

MXene metamaterials show tunable negative Poisson's ratio.

Perforation geometry controls auxetic trends.

Rotational deformation mechanism involves in-plane shear stresses.

Abstract

Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials for applications such as selective ion transport, desalination membranes, and molecular filtration. Despite this progress, the auxetic mechanical behavior of perforated 2D materials has received little attention. In this work, large-scale reactive molecular dynamics (MD) simulations, validated against experimental measurements and first-principles calculations, are employed to investigate the mechanical response of perforated monolayer titanium-based MXene metamaterials. Architectures containing rectangular perforations with straight ligaments and sinusoidally curved ligaments are systematically examined under uniaxial tension and compression over a range of geometric parameters and temperatures, from the onset of deformation to fracture. The results demonstrate that MXene metamaterials exhibit a tunable negative Poisson's ratio (NPR), which can be controlled through the perforation geometry and surface termination. Atomistic stress analysis reveals alternating in-plane shear stresses at the junctions that induce rotational deformation of the ligaments. This rotating-junction mechanism is coupled with out-of-plane deflections arising from the low bending rigidity of atomically thin materials, producing complex three-dimensional deformations. Comparison with graphene metamaterials indicates that the perforation geometry governs qualitative auxetic trends, whereas intrinsic material properties determine quantitative responses. These findings identify MXenes as a versatile candidate for the design of tunable 2D mechanical metamaterials and provide atomistic insight into the interplay between geometry, bending rigidity, and auxetic deformation mechanisms.