Theoretical analysis of the effect of doping with Na(I), K(I), Mg(II), Ca(II) and Fe(II) on the electronic and mechanical properties of pyrophyllite

Abstract

AbstractPyrophyllite is an important layered phyllosilicate material that is used in many fields due to its beneficial physicochemical and mechanical properties. Due to the presence of multiple defects in pyrophyllite, an in-depth investigation was conducted using density functional theory to explore the effects of Na(I), K(I), Mg(II), Ca(II) and Fe(II) doping on the atomic structure, electronic properties and mechanical characteristics of pyrophyllite. The results demonstrated that, among the studied defects, K(I) doping had the most pronounced effects on the lattice constants and bonding lengths of pyrophyllite, while the least significant effects were observed in the case of Fe(II) doping. Moreover, the partial and total densities of states and band structures of the five kinds of doped pyrophyllite also changed significantly due to the redistribution of electrons. Finally, the elastic constants of the doped pyrophyllite were lower than that of the undoped pyrophyllite. Doping with Na(I), K(I), Mg(II), Ca(II) and Fe(II) reduced the deformation resistance, stiffness and elastic wave velocity but increased the degree of anisotropy in pyrophyllite. The observed effects on the mechanical properties of pyrophyllite followed the order: Mg(II) > Fe(II) > Ca(II) >K(I) > Na(I).