A THEORETICAL STUDY OF ZEOLITE ABW: ITS MECHANICAL AND AUXETIC PROPERTIES.

Atomistic simulations are carried out for zeolite with ABW framework. The structure is modeled and force field simulations are preformed to investigate its elastic properties, bulk, shear modulus and auxeticity. Bulk moduli (Ks), Shear moduli (G), and Poissons ratios (ν) were found to be Ks=۷۹.۷۱۷۲۵ GPa, G=۱۶.۹۳۲۶۵ GPa, νxy = -۰.۲۲۰۷, νxz= -۰.۵۷۳۰, νyx= -۰.۷۱۷۱۷, νyz=۰.۸۷۰۱۳, νzx= -۰.۳۳۰۹۷ and νzy=۱.۵۴۵۶۸ for ABW the negative value of Poisson’s ratios reflects an auxetic behavior of material. An evaluation of the directional young’s moduli shows that the compressibility of ABW is not uniform along [۱۰۰], [۰۱۰] and [۰۰۱] axes. All calculations were performed using GULP program.

Keywords:

elastic constant , auxetic , zeolite , GULP , simulation , energy minimization.