Compressive response of tricalcium aluminate crystal: Molecular dynamics investigations

Abstract The compressive behavior of the pristine cubic crystal form of tricalcium aluminate has been investigated in this study at the molecular level. Comparative evaluation of two different types of loading and boundary conditions – uniaxial and triaxial strain has been demonstrated in this manuscript. The simulated responses using molecular dynamics have been compared with the available experimental and DFT (Density Functional Theory) simulation results wherever applicable. The global behavior of the material has been explained through changes in the energy contributions of the bond length and angle deformations along with contributions from the non-bonded interactions. It is observed that even though energy due to bond length influences the global response of the material for both the uniaxial and triaxial compression, energy due to bond angle deformation and non-bonded contribution only influences the global response in the uniaxial case and not the triaxial case. A comprehensive study is also presented of the dynamics of different bond lengths, bond angles along with the evolution of puckered chain at different strain levels for the two different types of compressive loading to explain the changes in the lattice structure of material with application of load.