Publications
Atomistic simulations of brittle crack growth
Ceramic materials such as lead zirconium titanates (PZT), low temperature co-fired ceramics and silica glasses are used in several of Sandia's mission critical components. Brittle fracture, either during machining and processing or after many years in service, remains a serious reliability and cost issue. Despite its technological importance, brittle fracture remains poorly understand, especially the onset and propagation of sub-critical cracks. However, some insights into the onset of fracture can be gleaned from the atomic scale structure of the amorphous material. In silica for example, it is well known [1] that the Si-O-Si bonds are relatively weak and, in angle distribution functions determined from scattering experiments, the bonds exhibit a wide spread around a peak at 150. By contrast the O-Si-O bonds are strong with a narrow peak in the distribution around the 109 dictated by the SiO{sub 4} tetrahedron. In addition, slow energy release in silica, as deduced from dissolution experiments, depends on the distribution of 3-fold and higher rings in the amorphous structure. The purpose of this four month LDRD project was to investigate the atomic structure of silica in the bulk and in the vicinity of a crack tip using molecular dynamics simulations. Changes in the amorphous structure in the neighborhood of an atomically sharp tip may provide important clues as to the initiation sites and the stress intensity required to propagate a sub-critical crack.