Solidification/stabilisation behaviours of Zn2+ in magnesium potassium phosphate cement: Experiments and density functional theory study

The solidification/stabilisation behaviours of Zn2+ in magnesium potassium phosphate cement (MKPC) have not been thoroughly investigated. Herein, a series of experiments and a detailed density functional theory (DFT) study were conducted to investigate the solidification/stabilisation behaviours of Zn2+ in MKPC. The results showed that the compressive strength of MKPC reduced with the addition of Zn2+ because the formation of MgKPO4·6H2O (the main hydration product in MKPC) was delayed with the addition of Zn2+, as discovered by the crystal characteristics, and because Zn2+ exhibited a lower binding energy in MgKPO4·6H2O compared to Mg2+, as revealed by DFT results. Additonally, Zn2+ had little influence on the structure of MgKPO4·6H2O, and Zn2+ existed in MKPC as the formation of Zn2(OH)PO4, which was decomposed in the range of around 190–350 °C. Moreover, there were a lot of well-crystallised tabular hydration products before the addition of Zn2+, but the matrix was comprised of irregular prism crystals after adding Zn2+. Furthermore, the leaching toxicity of Zn2+ of MKPC was much smaller than the requirements of Chinese and European standards. •Zn2+ exhibited a lower binding energy in MgKPO4·6H2O compared to Mg2+.•Zn2+ had little influence on the structure of MgKPO4·6H2O.•Zn2+ existed in MKPC as the formation of Zn2(OH)PO4.•The matrix was comprised of irregular prism crystal after adding Zn2+.