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Weber, William J

Publications and source records attributed to Weber, William J.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Effects of He Irradiation on Yttria-Stabilized Zirconia Ceramics

Here we study the effects of He irradiation on polycrystalline yttria-stabilized zirconia (YSZ), with the focus on irradiation-induced damage buildup, He behavior, and volume swelling. The evolution of irradiation-induced structural damage in polycrystalline YSZ, which is independent of grain orientation, is described by a multistep damage accumulation model. We found a three-step damage evolution process, and we observed different types of defects in the different damage steps. Compared with single-crystal YSZ, the second damage step occurs at a lower dose in polycrystalline YSZ due to the initial defects and strain. The implanted He ions are readily trapped along the grain boundaries and the mobility of He ions is greatly increased. The enhanced He mobility along the grain boundary leads to a lower threshold irradiation dose and a larger penetration depth for bubble formation. Similar morphologies are observed for the He bubbles in the polycrystalline YSZ is not influenced by grain orientation. Lastly, as both the extended defects and He bubbles can induce volume swelling, the variation in volume swelling as a function of dose can be divided into a two stage process.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interplay between atomic disorder, lattice swelling and defect energy in ion-irradiation-induced amorphization of SiC

We present a combination of experimental and computational evaluations of disorder level and lattice swelling in ion-irradiated materials. Information obtained from X-ray diffraction experiments is compared to X-ray diffraction data generated using atomic-scale simulations. The proposed methodology, which can be applied to a wide range of crystalline materials, is used to study the amorphization process in irradiated SiC. Results show that this process can be divided into two steps. In the first step, point defects and small defect clusters are produced and generate both large lattice swelling and high elastic energy. In the second step, enhanced coalescence of defects and defect clusters occurs to limit this increase in energy, which rapidly leads to complete amorphization.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A fast grain-growth mechanism revealed in nanocrystalline ceramic oxides

Grain growth issues in nanocrystalline ceramic oxides render their highly attractive properties practically unusable due to limited understanding of the underlying grain-growth mechanisms. Two conventional “slow” grain-growth mechanisms, i.e. curvature driven and grain-rotation driven, are shown to be thermally active, and the discovery of a “fast” disorder-driven mechanism is revealed using molecular dynamics simulation on nanocrystalline ceria, in conjunction with experimental observations. We show that this disorder mechanism drives the unexpected fast grain growth observed experimentally during synthesis and irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Temperature-dependent void formation and growth at ion-irradiated nanocrystalline CeO 2 –Si interfaces

Ceria is a thermally stable ceramic that has numerous applications in the nuclear industry, including use in nuclear fuels and waste forms. Recently, interest has surged in nanostructured ceria due to its increased mechanical properties and electronic conductivity in comparison with bulk ceria and its ability to self-heal in response to energetic ion bombardment. Here, nanocrystalline ceria thin films grown over a silicon substrate are irradiated to fluences of up to ~4 × 10 16 ions/cm 2 under different irradiation conditions: with differing ion species (Si + and Ni + ), different ion energies (1.0–1.5 MeV), and at varying temperatures (160–600 K). Finally, while the nanocrystalline ceria is found to exhibit exceptional radiation resistance under all tested conditions, severe ion irradiation-induced mixing, void formation, and void growth are observed at the ceria/silicon interface, with the degree of damage proving to be temperature dependent.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

The Effect Of Electronic Energy Loss On Irradiation-induced Grain Growth In Nanocrystalline Oxides

Grain growth of nanocrystalline materials is generally thermally activated, but can also be driven by irradiation at much lower temperature. In nanocrystalline ceria and zirconia, energetic ions deposit their energy to both atomic nuclei and electrons. Our experimental results have shown that irradiationinduced grain growth is dependent on the total energy deposited, where electronic energy loss and elastic collisions between atomic nuclei both contribute to the production of disorder and grain growth. Our atomistic simulations reveal that a high density of disorder near grain boundaries leads to locally rapid grain movement. The additive effect from both electronic excitation and atomic collision cascades on grain growth demonstrated in this work opens up new possibilities for controlling grain sizes to improve functionality of nanocrystalline materials.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

First-principles study of the stability and migration of Kr, I and Xe in ZrO2

The stability and migration of Kr, I and Xe in bulk ZrO2 and on the ZrO2 (1 1 1) surface have been studied by standard density functional theory (DFT) and the DFT-D2 method that corrects for the van der Waals interaction. Both methods show that Kr and Xe prefer to incorporate in the bulk phase rather than adsorb on the surface, and Xe is very mobile in the bulk state. For Kr and Xe adsorption on the surface, van der Waals interaction dominates, causing the weak interaction between the adsorbate and substrate. Iodine is found to have comparable stability in both phases and forms I O bonds with strong covalency. It exhibits higher mobility on the surface than in the bulk ZrO2, and diffusion from bulk-like state to surface state is an exothermic process. The fission product behavior in ZrO2 is shown to be a complicated synergetic effect of fission product atomic size, electron negativity, occupation site and phase structure of the host.

Xiao, Haiyan↗
DOE OSTI2014

High-energy radiation damage in zirconia: Modeling results

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular dynamics simulations of radiation damage in zirconia in the range of 0.1–0.5 MeV energies with account of electronic energy losses. We find that the lack of amorphizability co-exists with a large number of point defects and their clusters. These, importantly, are largely isolated from each other and therefore represent a dilute damage that does not result in the loss of long-range structural coherence and amorphization. We document the nature of these defects in detail, including their sizes, distribution, and morphology, and discuss practical implications of using zirconia in intense radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic stopping powers for heavy ions in SiC and SiO{sub 2}

Accurate information on electronic stopping power is fundamental for broad advances in materials science, electronic industry, space exploration, and sustainable energy technologies. In the case of slow heavy ions in light targets, current codes and models provide significantly inconsistent predictions, among which the Stopping and Range of Ions in Matter (SRIM) code is the most commonly used one. Experimental evidence, however, has demonstrated considerable errors in the predicted ion and damage profiles based on SRIM stopping powers. In this work, electronic stopping powers for Cl, Br, I, and Au ions are experimentally determined in two important functional materials, SiC and SiO{sub 2}, based on a single ion technique, and new electronic stopping power values are derived over the energy regime from 0 to 15 MeV, where large deviations from the SRIM predictions are observed. As an experimental validation, Rutherford backscattering spectrometry (RBS) and secondary ion mass spectrometry (SIMS) are utilized to measure the depth profiles of implanted Au ions in SiC for energies from 700 keV to 15 MeV. The measured ion distributions by both RBS and SIMS are considerably deeper than the SRIM predictions, but agree well with predictions based on our derived stopping powers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗