Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “VOIDS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Twin boundary spacing effects on shock response and spall behaviors of hierarchically nanotwinned fcc metals

Atomistic deformation mechanisms of hierarchically nano-twinned (NT) Ag under shock conditions have been investigated using a series of large-scale molecular dynamics simulations. For the same grain size d and the same spacing of primary twins λ{sub 1}, the average flow stress behind the shock front in hierarchically NT Ag first increases with decreasing spacing of secondary twins λ{sub 2}, achieving a maximum at a critical λ{sub 2}, and then drops as λ{sub 2} decreases further. Above the critical λ{sub 2}, the deformation mechanisms are dominated by three type strengthening mechanisms: (a) partial dislocations emitted from grain boundaries (GBs) travel across other boundaries; (b) partial dislocations emitted from twin boundaries (TBs) travel across other TBs; (c) formation of tertiary twins. Below the critical λ{sub 2}, the deformation mechanism are dominated by two softening mechanisms: (a) detwinning of secondary twins; (b) formation of new grains by cross slip of partial dislocations. Moreover, the twin-free nanocrystalline (NC) Ag is found to have lower average flow stress behind the shock front than those of all hierarchically NT Ag samples except the one with the smallest λ{sub 2} of 0.71 nm. No apparent correlation between the spall strength and λ{sub 2} is observed in hierarchically NT Ag, since voids always nucleate at both GBs and boundaries of the primary twins. However, twin-free NC Ag is found to have higher spall strength than hierarchically NT Ag. Voids can only nucleate from GBs for twin-free NC Ag, therefore, twin-free NC Ag has less nucleation sources along the shock direction when compared to hierarchically NT Ag, which requiring higher tensile stress to create spallation. These findings should contribute to the understandings of deformation mechanisms of hierarchically NT fcc metals under extreme deformation conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A Kinetic Monte Carlo model for material aging: Simulations of second phase formation at Au/Bi{sub 2}Te{sub 3} junction in oxygen environments

Electronic properties of semiconductor devices are sensitive to defects such as second phase precipitates, grain sizes, and voids. These defects can evolve over time especially under oxidation environments and it is therefore important to understand the resulting aging behavior in order for the reliable applications of devices. In this paper, we propose a kinetic Monte Carlo framework capable of simultaneous simulation of the evolution of second phases, precipitates, grain sizes, and voids in complicated systems involving many species including oxygen. This kinetic Monte Carlo model calculates the energy barriers of various events based directly on the experimental data. As a first step of our model implementation, we incorporate the second phase formation module in the parallel kinetic Monte Carlo codes SPPARKS. Selected aging simulations are performed to examine the formation of second phase precipitates at the eletroplated Au/Bi{sub 2}Te{sub 3} interface under oxygen and oxygen-free environments, and the results are compared with the corresponding experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids

Large-scale molecular dynamics (MD) simulations are performed to investigate homogeneous nucleation and growth of nanovoids during cavitation in liquid Cu. We characterize in detail the atomistic cavitation processes by following the temporal evolution of cavities or voids, analyze the nucleation behavior with the mean first-passage time (MFPT) and survival probability (SP) methods, and discuss the results against classical nucleation theory (CNT), the Tolman equation for surface energy, independent calculation of surface tension via integrating the stress profiles, the Johnson-Mehl-Avrami (JMA) growth law, and the power law for nucleus size distributions. Cavitation in this representative metallic liquid is a high energy barrier Poisson processes, and the steady-state nucleation rates obtained from statistical runs with the MFPT and SP methods are in agreement. The MFPT method also yields the critical nucleus size and the Zeldovich factor. Fitting with the Tolman's equation to the MD simulations yields the surface energy of a planar interface (∼0.9 J m{sup −2}) and the Tolman length (0.4–0.5 Å), and those values are in accord with those from integrating the stress profiles of a planar interface. Independent CNT predictions of the nucleation rate (10{sup 33−34} s{sup −1} m{sup −3}) and critical size (3–4 Å in radius) are in agreement with the MFPT and SP results. The JMA law can reasonably describe the nucleation and growth process. The size distribution of subcritical nuclei appears to follow a power law with an exponent decreasing with increasing tension owing to coupled nucleation and growth, and that of the supercritical nuclei becomes flattened during further stress relaxation due to void coalescence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Microstructure, impurity and metal cap effects on Cu electromigration

Electromigration (EM) lifetimes and void growth of pure Cu, Cu(Mn) alloy, and pure Cu damascene lines with a CoWP cap were measured as a function of grain structure (bamboo, near bamboo, and polycrystalline) and sample temperature. The bamboo grains in a bamboo-polycrystalline grained line play the key role in reducing Cu mass flow. The variation in Cu grain size distribution among the wafers was achieved by varying the metal line height and wafer annealing process step after electroplating Cu and before or after chemical mechanical polishing. The Cu grain size was found to have a large impact on Cu EM lifetime and activation energy, especially for the lines capped with CoWP. The EM activation energy for pure Cu with a CoWP cap from near-bamboo, bamboo-polycrystalline, mostly polycrystalline to polycrystalline only line grain structures was reduced from 2.2 ± 0.2 eV, to 1.7 ± 0.1 eV, to 1.5 ± 0.1 eV, to 0.72 ± 0.05 eV, respectively. The effect of Mn in Cu grain boundary diffusion was found to be dependent on Mn concentration in Cu. The depletion of Cu at the cathode end of the Cu(Mn) line is preceded by an incubation period. Unlike pure Cu lines with void growth at the cathode end and hillocks at the anode end of the line, the hillocks grew at a starting position roughly equal to the Blech critical length from the cathode end of the Cu(Mn) polycrystalline line. The effectiveness of Mn on Cu grain boundary migration can also be qualitatively accounted for by a simple trapping model. The free migration of Cu atoms at grain boundaries is reduced by the presence of Mn due to Cu-solute binding. A large binding energy of 0.5 ± 0.1 eV was observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Physics-based simulation of EM and SM in TSV-based 3D IC structures

Evolution of stresses in through-silicon-vias (TSVs) and in the TSV landing pad due to the stress migration (SM) and electromigration (EM) phenomena are considered. It is shown that an initial stress distribution existing in a TSV depends on its architecture and copper fill technology. We demonstrate that in the case of proper copper annealing the SM-induced redistribution of atoms results in uniform distributions of the hydrostatic stress and concentration of vacancies along each segment. In this case, applied EM stressing generates atom migration that is characterized by kinetics depending on the preexisting equilibrium concentration of vacancies. Stress-induced voiding in TSV is considered. EM induced voiding in TSV landing pad is analyzed in details.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Strength, stiffness, and microstructure of Cu(In,Ga)Se{sub 2} thin films deposited via sputtering and co-evaporation

This work examines Cu(In,Ga)Se{sub 2} thin films fabricated by (1) selenization of pre-sputtered Cu-In-Ga and (2) co-evaporation of each constituent. The efficiency disparity between films deposited via these two methods is linked to differences in morphology and microstructure. Atomic force microscopy and scanning electron microscopy show that selenized films have rougher surfaces and poor adhesion to molybdenum back contact. Transmission electron microscopy and electron energy loss spectroscopy revealed multiple voids near the Mo layer in selenized films and a depletion of Na and Se around the voids. Residual stresses in co-evaporated films were found to be ∼1.23 GPa using wafer curvature measurements. Uniaxial compression experiments on 500 nm-diameter nanopillars carved out from co-evaporated films revealed the elastic modulus of 70.4 ± 6.5 GPa. Hertzian contact model applied to nanoindentation data on selenized films revealed the indentation modulus of 68.9 ± 12.4 GPa, which is in agreement with previous reports. This equivalence of the elastic moduli suggests that microstructural differences manifest themselves after the yield point. Typical plastic behavior with two distinct failure modes is observed in the extracted stress-strain results, with the yield strength of 640.9 ± 13.7 MPa for pillars that failed by shearing and 1100.8 ± 77.8 MPa for pillars that failed by shattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A metallography and x-ray tomography study of spall damage in ultrapure Al

We characterize spall damage in shock-recovered ultrapure Al with metallography and x-ray tomography. The measured damage profiles in ultrapure Al induced by planar impact at different shock strengths, can be described with a Gaussian function, and showed dependence on shock strengths. Optical metallography is reasonably accurate for damage profile measurements, and agrees within 10–25% with x-ray tomography. Full tomography analysis showed that void size distributions followed a power law with an exponent of γ = 1.5 ± 2.0, which is likely due to void nucleation and growth, and the exponent is considerably smaller than the predictions from percolation models.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ductile-to-brittle transition in spallation of metallic glasses

In this paper, the spallation behavior of a binary metallic glass Cu{sub 50}Zr{sub 50} is investigated with molecular dynamics simulations. With increasing the impact velocity, micro-voids induced by tensile pulses become smaller and more concentrated. The phenomenon suggests a ductile-to-brittle transition during the spallation process. Further investigation indicates that the transition is controlled by the interaction between void nucleation and growth, which can be regarded as a competition between tension transformation zones (TTZs) and shear transformation zones (STZs) at atomic scale. As impact velocities become higher, the stress amplitude and temperature rise in the spall region increase and micro-structures of the material become more unstable. Therefore, TTZs are prone to activation in metallic glasses, leading to a brittle behavior during the spallation process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

An analysis of hydrated proton diffusion in ab initio molecular dynamics

A detailed understanding of the inherently multiscale proton transport process raises a number of scientifically challenging questions. For example, there remain many (partially addressed) questions on the molecular mechanism for long-range proton migration and the potential for the formation of long-lived traps giving rise to burst-and-rest proton dynamics. Using results from a sizeable collection of ab initio molecular dynamics (AIMD) simulations (totaling ∼2.7 ns) with various density functional approximations (Becke-Lee-Yang-Parr (BLYP), BLYP–D3, Hamprecht-Cohen-Tozer-Handy, B3LYP) and temperatures (300–330 K), equilibrium and dynamical properties of one excess proton and 128 water molecules are studied. Two features in particular (concerted hops and weak hydrogen-bond donors) are investigated to identify modes in the system that are strongly correlated with the onset of periods of burst-and-rest dynamics. The question of concerted hops seeks to identify those time scales over which long-range proton transport can be classified as a series of sequential water hopping events or as a near-simultaneous concerted process along compressed water wires. The coupling of the observed burst-and-rest dynamics with motions of a fourth neighboring water molecule (a weak hydrogen-bond donor) solvating the protonated water molecule is also investigated. The presence (absence) of hydrogen bonds involving this fourth water molecule before and after successful proton hopping events is found to be strongly correlated with periods of burst (rest) dynamics (and consistent with pre-solvation concepts). By analyzing several realizations of the AIMD trajectories on the 100-ps time scale, convergence of statistics can be assessed. For instance, it was observed that the probability for a fourth water molecule to approach the hydronium, if not already proximal at the beginning of the lifetime of the hydronium, is very low, indicative of the formation of stable void regions. Furthermore, the correlations of the neighboring water atoms are identified as the fourth water approaches the hydronium. Finally, the temperature effects on structural and dynamical properties are studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Physical-biopolymer characterization of polyhydroxybutyrate-co-hydroxyvalerate (PHBV) blended with natural rubber latex

A biopolymer of polyhydroxybutyrate-co-hydroxyvalerate (PHBV) is blended with bio-based materials, natural rubber latex, to improve their microstructures. The various ratios between PHBV and natural rubber latex are examined to develop their mechanical properties. In general, physical properties of PHBV are hard, brittle and low flexible while natural rubber (NR) is presented itself as high elastic materials. Concentrations of the PHBV solution are constituted at 1%, 2% and 3% (w/v). The mixtures of their PHBV solutions to natural rubber latex are produced the blended films in three different ratios of 4:6, 5:5 and 6:4, respectively. They are characterized by appearance analyses which are the scanning electron microscope (SEM), universal testing machine (UTM) and differential scanning calorimetry (DSC). The SEM photomicrographs of the blended films and the controlled PHBV can provide the void distribution in the range of 12-14% and 19-21%, respectively. For mechanical properties of the blended films, the various elastic moduli of 1%, 2% and 3% (w/v) PHBV are the average of 773, 956 and 1,007 kPa, respectively. The tensile strengths of the blends increase with the increased concentrations of PHBV, similarly trend to the elastic modulus. The crystallization and melting behavior of unmixed PHBV and the blends are determined by DSC. Melting transition temperatures (T{sub m}) of the unmixed PHBV are stated two melting peak at 154°C and 173°C. Besides, the melting peaks of the blends alter in the range of 152-156°C and 168-171°C, respectively. According to morphology of the blends, the void distribution decreases twice compared to the unmixed PHBV. The results of mechanical properties and thermal analysis indicate that the blended PHBV can be developed their properties by more resilient and wide range of temperature than usual.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Multiscale model of metal alloy oxidation at grain boundaries

High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr{sub 2}O{sub 3}. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl{sub 2}O{sub 4}. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr{sub 2}O{sub 3} has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl{sub 2}O{sub 4} has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen diffusion through the oxide. The proposed theoretical methodology provides a framework for modeling metal alloy oxidation processes from first principles and on the experimentally relevant length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Anomalous dielectric relaxation of water confined in graphite oxide

Nonmonotonic thermal dependence of dielectric relaxation of water has been observed in hydrated graphite oxide (GO). Graphite oxide prepared via Hummers method then imbued with specific water contents were characterized, with {sup 13}C and {sup 1}H nuclear magnetic resonance spectroscopies, X-ray photoelectron spectroscopy, ambient- and variable-temperature X-ray diffractometries, as well as thermogravimetric analysis. Pressed pellets provided with either conducting or blocking electrodes yielded dielectric loss, which was shown to originate from dielectric relaxation of the confined water. Three relaxation processes were observed in impedance spectroscopy. Our previous work has identified two different types of water in GO, namely, intercalated water and water in inter-grain voids. P{sub 1} expresses the reorientation of water confined inside inter-grain voids, and P{sub 2}, the rotation of intercalated water molecules confined in interlayers. The present work reveals a new process P{sub 3}, which also relates to intercalated water. It slows down with temperature, and this apparent anomaly is explained by the decrease in water content and consequent narrowing of interlayer spacing in graphite oxide, as confirmed by characterization techniques. The present study should contribute to our understanding of surface water dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Temperature feedback of TRIGA MARK-II fuel

We study the amount of temperature feedback on reactivity for the three types of TRIGA fuel i.. ST8, ST12 and LEU fuel, are used in the TRIGA MARK II reactor in Malaysia Nuclear Agency. We employ WIMSD-5B for the calculation of kin f for a single TRIGA fuel surrounded by water. Typical calculations of TRIGA fuel reactivity are usually limited to ST8 fuel, but in this paper our investigation extends to ST12 and LEU fuel. We look at the kin f of our model at various fuel temperatures and calculate the amount reactivity removed. In one instance, the water temperature is kept at room temperature of 300K to simulate sudden reactivity increase from startup. In another instance, we simulate the sudden temperature increase during normal operation where the water temperature is approximately 320K while observing the kin f at various fuel temperatures. For accidents, two cases are simulated. The first case is for water temperature at 370K and the other is without any water. We observe that the higher Uranium content fuel such as the ST12 and LEU have much smaller contribution to the reactivity in comparison to the often studied ST8 fuel. In fact the negative reactivity coefficient for LEU fuel at high temperature in water is only slightly larger to the negative reactivity coefficient for ST8 fuel in void. The performance of ST8 fuel in terms of negative reactivity coefficient is cut almost by half when it is in void. These results are essential in the safety evaluation of the reactor and should be carefully considered when choices of fuel for core reconfiguration are made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Predicting radiative transport properties of plasma sprayed porous ceramics

The typical yttria-stabilized zirconia material for making the thermal barrier coatings (TBCs) is intrinsically semitransparent to thermal radiation, and the unique disordered microstructures in TBCs make them surprisingly highly scattering. To quantitatively understand the influence of disordered microstructures, this paper presents a quantitative prediction on the radiative properties, especially the transport scattering coefficient of plasma sprayed TBC based on microstructure analysis and rigorous electromagnetic theory. The impact of the porosity, shape, size, and orientation of different types of voids on transport scattering coefficient is comprehensively investigated under the discrete dipole approximation. An inverse model integrating these factors together is then proposed to quantitatively connect transport scattering coefficient with microstructural information, which is also validated by available experimental data. Afterwards, an optimization procedure is carried out based on this model to obtain the optimal size and orientation distribution of the microscale voids to achieve the maximal radiation insulation performance at different operating temperatures, providing guidelines for practical coating design and fabrication. This work suggests that the current model is effective and also efficient for connecting scattering properties to microstructures and can be implemented as a quantitative tool for further studies like non-destructive infrared imaging as well as micro/nanoscale thermal design of TBCs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Aerogel Cherenkov detector for characterizing the intense flash x-ray source, Cygnus, spectrum

An aerogel Cherenkov detector is proposed to measure the X-ray energy spectrum from the Cygnus—intense flash X-ray source operated at the Nevada National Security Site. An array of aerogels set at a variety of thresholds between 1 and 3 MeV will be adequate to map out the bremsstrahlung X-ray production of the Cygnus, where the maximum energy of the spectrum is normally around 2.5 MeV. In addition to the Cherenkov radiation from aerogels, one possible competing light-production mechanism is optical transition radiation (OTR), which may be significant in aerogels due to the large number of transitions from SiO{sub 2} clusters to vacuum voids. To examine whether OTR is a problem, four aerogel samples were tested using a mono-energetic electron beam (varied in the range of 1–3 MeV) at NSTec Los Alamos Operations. It was demonstrated that aerogels can be used as a Cherenkov medium, where the rate of the light production is about two orders magnitude higher when the electron beam energy is above threshold.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Geometric dependence of transport and universal behavior in three dimensional carbon nanostructures

Carbon nanostructures with the spherical voids exhibit interesting temperature and magnetic field dependent transport properties. By increasing the void size, the structures are tuned from metallic to insulating; in addition, the magnetoresistance (MR) is enhanced. Here, our investigation in the magnetic fields (B) up to 18 T at temperatures (T) from 250 mK to 20 K shows that at high temperatures (T > 2 K), the MR crosses over from quadratic to a non-saturating linear dependence with increasing magnetic field. Furthermore, all MR data in this temperature regime collapse onto a single curve as a universal function of B/T, following Kohler's rule. Remarkably, the MR also exhibits orientation insensitivity, i.e., it displays a response independent of the direction on the magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermoreflectance imaging of electromigration evolution in asymmetric aluminum constrictions

Electromigration (EM) is a phenomenon whereby the flow of current in metal wires moves the underlying atoms, potentially inducing electronic interconnect failures. The continued decrease in commercial lithographically defined feature sizes means that EM presents an increasing risk to the reliability of modern electronics. To mitigate these risks, it is important to look for novel mechanisms to extend lifetime without forfeiting miniaturization. Typically, only the overall increase in the interconnect resistance and failure voltage are characterized. However, if the current flows non-uniformly, spatially resolving the resulting hot spots during electromigration aging experiments may provide better insights into the fundamental mechanisms of this process. Here in this study, we focus on aluminum interconnects containing asymmetric reservoir and void pairs with contact pads on each end. Such reservoirs are potential candidates for self-healing. Thermoreflectance imaging was used to detect hot spots in electrical interconnects at risk of failure as the voltage was gradually increased. It reveals differential heating with increasing voltage for each polarity. We find that while current flow going from a constriction to a reservoir causes a break at the void, the identical structure with the opposite polarity can sustain higher current (J = 21 × 10 6 A/cm 2 ) and more localized joule heating and yet is more stable. Ultimately, a break takes place at the contact pad where the current flows from narrow interconnect to larger pads. In summary, thermoreflectance imaging with submicron spatial resolution provides valuable information about localized electromigration evolution and the potential role of reservoirs to create more robust interconnects.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Control of thermal expansion in a low-density framework modification of silicon

The low-density clathrate-II modification of silicon, Si 136 , contains two distinct cage-like voids large enough to accommodate various types of guest atoms which influence both the host structure and its properties. Although the linear coefficient of thermal expansion of Si 136 (293 K < T < 423 K) is only about 20% larger than that of the ground state α-Si (diamond structure), the coefficient of thermal expansion monotonically increases by more than 150% upon filling the framework cages with Na atoms in Na x Si 136 (0 < x < 24), ranging from α = 2.6 x 10 –6 K –1 (x = 0) to 6.8 × 10 –6 K –1 (extrapolated to x = 24) by only varying the Na content, x. Taken together with the available heat capacity and bulk modulus data, the dramatic increase in thermal expansion can be attributed to an increase in the mode-averaged Grüneisen parameter by a factor of nearly 3 from x = 0 to x = 24. Furthermore, these results highlight a potential mechanism for tuning thermal expansion, whereby guest atoms are incorporated into the voids of rigid, covalently bonded inorganic frameworks to influence the lattice dynamics.

36 MATERIALS SCIENCE↗