The tensile strengths of heterogeneous interfaces: A comparison of static and dynamic first-principles calculations

Abstract

First-principles molecular dynamics (FPMD) simulations and static quantum chemical (QC) calculations are used to evaluate the tensile strengths, σ(c), of interfaces consisting of (0001) surfaces of α-Al(2)O(3) separated by small organic species. The evaluation of σ(c) with FPMD was achieved by performing simulations in which the simulation cell was extending in a direction normal to the fracture plane until rupture of the interface occurred. The static QC calculations employed an approach which treated fracture of the interface as a competition between uniform extension of the simulation cell and crack formation at the rupture site, which is analogous to that used in the construction of universal binding energy relationships. The results showed that the static QC calculations accurately reproduced the FPMD simulations with respect to tensile strength and the cell extension at which rupture occurred, provided that the rupture site employed in the static calculations matched the site at which rupture occurred during the FPMD simulations. A simple strategy for identifying the rupture site, even in complex systems containing many potential rupture sites, is proposed. Overall, the work extends the calculation of tensile strengths with static QC methods to highly heterogeneous interfaces, thus providing a computationally efficient alternative to demanding FPMD simulations for this purpose.