Abstract
The origin of negative Poisson's ratio in rutile-type oxides and fluorides is explored through density functional theory (DFT) simulation. The study highlights the dominant role of nearest-neighbor central force interactions, thereby inspiring the design of a new three-dimensional (3D) mechanical metamaterial by mimicking the bond structure via elastic beams. Analytical expressions for the effective Poisson's ratio and compressibility are derived and validated by finite element computations. Numerical results indicate that the material can exhibit simultaneously negative Poisson's ratio and negative linear, area, or volume compressibility. The negative Poisson's ratio is conformed experimentally, and the parametric spaces leading to negative compressibilities are identified explicitly.
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