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Negative Poisson's ratio in 2D life-boat structured crystals.

ABSTRACT: Two-dimensional auxetic materials with negative Poisson's ratio expand in response to a tensile strain in cross-section. Such counter-intuitive behaviours have been mainly ascribed to concave structures with ideal rigid ball-stick models. Here, based on first-principles calculations, we systematically analyze the mechanical behaviours of three life-boat structured two-dimensional (2D) materials and report two new auxetic materials: δ-arsenic and δ-graphane. The calculated Poisson's ratio values are correlated with Young's modulus, cohesive energy, and valence shell electron pair repulsion of isostructures. Combining with previous research, we provide a self-consistent explanation of the origin of the 2D in-plane negative Poisson's ratio and an algorithmic route to discover new auxetic materials by comparing the energy restored in bond rotation and stretch.

SUBMITTER: Fang R

PROVIDER: S-EPMC9473230 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Negative Poisson's ratio in 2D life-boat structured crystals.

Fang Ruhao R Cui Xiangyuan X Stampfl Catherine C Ringer Simon P SP Zheng Rongkun R

Nanoscale advances 20181212 3

Two-dimensional auxetic materials with negative Poisson's ratio expand in response to a tensile strain in cross-section. Such counter-intuitive behaviours have been mainly ascribed to concave structures with ideal rigid ball-stick models. Here, based on first-principles calculations, we systematically analyze the mechanical behaviours of three life-boat structured two-dimensional (2D) materials and report two new auxetic materials: δ-arsenic and δ-graphane. The calculated Poisson's ratio values ...[more]

PMID: 36133211

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