Publications

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.

An experimental technique was developed to perform isentropic compression of heated liquid tin samples at the Z Accelerator, and multiple such experiments were performed to investigate solidification under rapid compression. Preliminary analyses, using two different methods, of data from experiments with high uncertainty in sample thickness suggest that solidification can begin to occur during isentropic compression on time scales of less than 100 ns. Repeatability of this result has not been confirmed due to technical issues on the subsequent experiments performed. First-principles molecular-dynamics calculations based on density-functional theory showed good agreement with experimentally-determined structure factors for liquid tin, and were used to investigate the equation of state and develop a novel interatomic pseudo-potential for liquid tin and its high-pressure solid phase. Empirical-potential molecular-dynamics calculations, using the new potential, gave results for the solid-liquid interface velocity, which was found to vary linearly with difference in free energy between the solid and liquid phases, as well as the liquidus, the maximum over-pressurization, and the solid-liquid interfacial energy. These data will prove useful in future modeling of solidification kinetics for liquid tin.

The ability to integrate metal and semiconductor micro-systems to perform highly complex functions, such as RF-MEMS, will depend on developing freestanding metal structures that offer improved conductivity, reflectivity, and mechanical properties. Three issues have prevented the proliferation of these systems: (1) warpage of active components due to through-thickness stress gradients, (2) limited component lifetimes due to fatigue, and (3) low yield strength. To address these issues, we focus on developing and implementing techniques to enable the direct study of the stress and microstructural evolution during electrodeposition and mechanical loading. The study of stress during electrodeposition of metal thin films is being accomplished by integrating a multi-beam optical stress sensor into an electrodeposition chamber. By coupling the in-situ stress information with ex-situ microstructural analysis, a scientific understanding of the sources of stress during electrodeposition will be obtained. These results are providing a foundation upon which to develop a stress-gradient-free thin film directly applicable to the production of freestanding metal structures. The issues of fatigue and yield strength are being addressed by developing novel surface micromachined tensile and bend testers, by interferometry, and by TEM analysis. The MEMS tensile tester has a ''Bosch'' etched hole to allow for direct viewing of the microstructure in a TEM before, during, and after loading. This approach allows for the quantitative measurements of stress-strain relations while imaging dislocation motion, and determination of fracture nucleation in samples with well-known fatigue/strain histories. This technique facilitates the determination of the limits for classical deformation mechanisms and helps to formulate a new understanding of the mechanical response as the grain sizes are refined to a nanometer scale. Together, these studies will result in a science-based infrastructure to enhance the production of integrated metal--semiconductor systems and will directly impact RF MEMS and LIGA technologies at Sandia.

The stress evolution during electrodeposition of NiMn from a sulfamate-based bath was investigated as a function of Mn concentration and current density. The NiMn stress evolution with film thickness exhibited an initial high transitional stress region followed by a region of steady-state stress with a magnitude that depended on deposition rate, similar to the previously reported stress evolution in electrodeposited Ni [S. J. Hearne and J. A. Floro, J. Appl. Phys. 97, 014901-1 (2005)]. The incorporation of increasing amounts of Mn resulted in a linear increase in the steady-state stress at constant current density. However, no significant changes in the texture or grain size were observed, which indicates that an atomistic process is driving the changes in steady-state stress. Additionally, microstrain measured by ex situ x-ray diffraction increased with increasing Mn content, which was likely the result of localized lattice distortions associated with substitutional incorporation of Mn and/or increased twin density.

As current experimental and simulation methods cannot determine the mobility of flat boundaries across the large misorientation phase space, we have developed a computational method for imposing an artificial driving force on boundaries. In a molecular dynamics simulation, this allows us to go beyond the inherent timescale restrictions of the technique and induce non-negligible motion in flat boundaries of arbitrary misorientation. For different series of symmetric boundaries, we find both expected and unexpected results. In general, mobility increases as the grain boundary plane deviates from (111), but high-coincidence and low-angle boundaries represent special cases. These results agree with and enrich experimental observations.

Abstract not provided.

The dynamic compression of molten metals including Sn is of current interest. In particular, experiments on the compression of molten Sn by Davis and Hayes will be described at this conference. Supporting calculations of the equation of state and structure of molten Sn as a function of temperature and pressure are in progress. The calculations presented are ab initio molecular dynamics simulations based on electronic density functional theory within the local density approximation. The equation of state and liquid structure factors for zero pressure are compared with existing experimental results. The good agreement in this case provides validation of the calculations.

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.