The advancement of rechargeable batteries for electronic appliances requires the development of new materials. CaAl2O4 is a promising anode material for use in Calcium-ion batteries due to its Ca-ion conductivity. In this study, we investigate the defect and dopant properties of CaAl2O4 using advanced computational simulation techniques based on classical pair-wise potentials. Our simulations show that the most favorable defect process is the Al/Ca anti-site defect cluster, followed by the Li-Ge anti-site defect isolate. The Li-Ge anti-site defect isolate is higher in energy by 0.83 eV than the Al/Ca anti-site defect. We also identify Cu as the most promising divalent dopant on the Ca site. Furthermore, we demonstrate that Ca interstitial and oxygen vacancy formation can be achieved through doping of Ga3+ on the Al site.

To identify the elastic properties of CaAl2O4, we developed ElATools, a user-friendly code with a terminal-based graphical user interface (GUI). ElATools allows for easy analysis of the second-order elastic stiffness tensors of 2D and 3D crystal systems, and it calculates and presents the primary mechanical characteristics of CaAl2O4, including the bulk modulus, Young's modulus, and shear modulus.

Our results provide valuable insights into the defect and dopant properties of CaAl2O4, which can aid in the design and development of advanced calcium-ion batteries.