Molecular mechanisms of tricalcium aluminate under tensile loads

A molecular dynamic study of the structure-property relationship of tricalcium aluminate subjected to uniaxial tensile loading has been investigated in this study. The suitability of interface force potential, being used in this study, has been verified against experimental observations and first principle calculations. The study demonstrates that energy associated with the non-bonded terms (Van der Walls, Coulombic and long-range interactions) contributes to the major part of the total energy which increases steadily with strain. Nucleation of voids are also observed in the post-peak regime. Different bond lengths and angles of the puckered chain, which constitute the crystal structure of the ionic-covalent solid, are observed to increase (either uniformly or non-uniformly) with application of load in the prepeak regime. It can also be observed that even though coplanarity of the O and Al atoms in the puckered chain is separately maintained throughout the straining process; the angle between the two different planes in the puckered chain are observed to increase with strain. For the first time in literature, this study provides details of the deformation mechanism at a molecular level of this ionic-covalent solid when subjected to uniaxial tensile loading situations.