Publications

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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.

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Grain boundary stiffness and mobility determine the kinetics of curvature driven grain growth. Here the stiffness and mobility are determined using a computational approach based on the analysis of fluctuations in the grain boundary position during molecular dynamics simulations. This work represents the first determination of grain boundary stiffness. The results indicate that the boundary stiffness for a given boundary plane has a strong dependence on the direction of the boundary distortion. The mobility deduced is in accord with previous computer simulation studies.

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This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled 'A Robust, Coupled Approach to Atomistic-Continuum Simulation'. Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomistically-defined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum 'temperature field', the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.

Atomistic simulations were performed to investigate high temperature wetting phenomena for metals. A sessile drop configuration was modeled for two systems: Ag(l) on Cu and Pb(l) on Cu. The former case is an eutectic binary and the wetting kinetics were greatly enhanced by the presence of aggressive interdiffusion between Ag and Cu. Wetting kinetics were directly dependent upon dissolution kinetics. The dissolution rate was nearly identical for Ag(l) on Cu(100) compared to Cu(111); as such, the spreading rate was very similar on both surfaces. Pb and Cu are bulk immiscible so spreading of Pb(l) on Cu occurred in the absence of significant substrate dissolution. For Pb(l) on Cu(111) a precursor wetting film of atomic thickness emerged from the partially wetting liquid drop and rapidly covered the surface. For Pb(l) on Cu(100), a foot was also observed to emerge from a partially wetting drop; however, spreading kinetics were dramatically slower for Pb(l) on Cu(100) than on Cu(111). For the former, a surface alloying reaction was observed to occur as the liquid wet the surface. The alloying reaction was associated with dramatically decreased wetting kinetics on Cu(100) versus Cu(111), where no alloying was observed. These two cases demonstrate markedly different atomistic mechanisms of wetting where, for Ag(l) on Cu, the dissolution reaction is associated with increased wetting kinetics while, for Pb(l) on Cu, the surface alloying reaction is associated with decreased wetting kinetics.

Biological systems create proteins that perform tasks more efficiently and precisely than conventional chemicals. For example, many plants and animals produce proteins to control the freezing of water. Biological antifreeze proteins (AFPs) inhibit the solidification process, even below the freezing point. These molecules bond to specific sites at the ice/water interface and are theorized to suppress solidification chemically or geometrically. In this project, we investigated the theoretical and experimental data on AFPs and performed analyses to understand the unique physics of AFPs. The experimental literature was analyzed to determine chemical mechanisms and effects of protein bonding at ice surfaces, specifically thermodynamic freezing point depression, suppression of ice nucleation, decrease in dendrite growth kinetics, solute drag on the moving solid/liquid interface, and stearic pinning of the ice interface. Stearic pinning was found to be the most likely candidate to explain experimental results, including freezing point depression, growth morphologies, and thermal hysteresis. A new stearic pinning model was developed and applied to AFPs, with excellent quantitative results. Understanding biological antifreeze mechanisms could enable important medical and engineering applications, but considerable future work will be necessary.

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Atomistic simulations of the growth of helium bubbles in metals are performed. The metal is represented by embedded atom method potentials for palladium. The helium bubbles are treated via an expanding repulsive spherical potential within the metal lattice. The simulations predict bubble pressures that decrease monotonically with increasing helium to metal ratios. The swelling of the material associated with the bubble growth is also computed. It is found that the rate of swelling increases with increasing helium to metal ratio consistent with experimental observations on the swelling of metal tritides. Finally, the detailed defect structure due to the bubble growth was investigated. Dislocation networks are observed to form that connect the bubbles. Unlike early model assumptions, prismatic loops between the bubbles are not retained. These predictions are compared to available experimental evidence.