Shearing Deformations of β-Cristobalite-Like Boron Arsenate

Boron arsenate, BAsO4, is crystalline material (I4 over bar group) that was recently shown to be auxetic in its (001) plane for loading in any direction in this plane, and, which exhibits negative linear compressibility at elevated pressured in its [001] direction. This work presents and discusses the results of extensive density functional theory (DFT) based simulations aimed at studying deformations that such crystals undergo when subjected to shear loading in an attempt to obtain a better insight into the manner in which this material responds to mechanical loads. The deformations for shearing in the (001) plane are described in terms of the 'rotating squares' model, which was used to explain the auxeticity in the same plane where it was shown that shear loading results primarily in deformations which make the 'squares' become 'parallelogram-like' rather than rotate. This lack of rigidity in projected 'squares' was discussed by looking at changes in bond lengths and bond angles.

Automated summary

The study focuses on the deformations of boron arsenate crystals under shear loading, using density functional theory simulations to investigate the auxetic properties in the (001) plane and deformations caused by shear loading.