Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “point defects”

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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effects of high-dose hydrogen implantation on defect formation and dopant diffusion in silver implanted ZnO crystals

This work reports on the effects of a deep high-dose hydrogen ion implant on damage accumulation, defect retention, and silver diffusion in silver implanted ZnO crystals. Single-crystal ZnO samples were implanted with Ag ions in a region ∼150 nm within the surface, and some of these samples were additionally implanted with hydrogen ions to a dose of 2 × 10{sup 16 }cm{sup −2}, close to the depth ∼250 nm. Rutherford backscattering/ion channeling measurements show that crystal damage caused by Ag ion implantation and the amount of defects retained in the near surface region following post-implantation annealing were found to diminish in the case with the H implantation. On the other hand, the additional H ion implantation resulted in a reduction of substitutional Ag atoms upon post-implantation annealing. Furthermore, the presence of H also modified the diffusion properties of Ag atoms in ZnO. We discuss these findings in the context of the effects of nano-cavities on formation and annihilation of point defects as well as on impurity diffusion and trapping in ZnO crystals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗
DOE OSTI2015

Effect of the interaction conditions of the probe of an atomic-force microscope with the n-GaAs surface on the triboelectrization phenomenon

Triboelectrization as a result of the scanning of an atomic-force-microscope probe over an n-GaAs surface in the contact mode is investigated. The dependences of the local potential variation on the scanning rate and the pressing force of the probe are obtained. The results are explained by point-defect formation in the surface layers of samples under the effect of deformation of these layers during probe scanning. The charge localized at these defects in the case of equilibrium changes the potential of surface, which is subject to triboelectrization. It is shown that, for qualitative explanation of the observed dependences, it is necessary to take into account both the generation and annihilation of defects in the region experiencing deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Diffusion and recrystallization of B implanted in crystalline and pre-amorphized Ge in the presence of F

Although the diffusion control and dopant activation of Ge p-type junctions are straightforward when using B{sup +} implantation, the use of the heavier BF{sub 2}{sup +} ions or even BF{sup +} is still favored in terms of shallow junction formation and throughput—because implants can be done at higher energies, which can give higher beam currents and beam stability—and thus the understanding of the effect of F co-doping becomes important. In this work, we have investigated diffusion and end-of-range (EOR) defect formation for B{sup +}, BF{sup +}, and BF{sub 2}{sup +} implants in crystalline and pre-amorphized Ge, employing rapid thermal annealing at 600 °C and 800 °C for 10 s. It is demonstrated that the diffusion of B is strongly influenced by the temperature, the presence of F, and the depth of amorphous/crystalline interface. The B and F diffusion profiles suggest the formation of B–F complexes and enhanced diffusion by interaction with point defects. In addition, the strong chemical effect of F is found only for B in Ge, while such an effect is vanishingly small for samples implanted with F alone, or co-implanted with P and F, as evidenced by the high residual F concentration in the B-doped samples after annealing. After 600 °C annealing for 10 s, interstitial-induced compressive strain was still observed in the EOR region for the sample implanted with BF{sup +}, as measured by X-ray diffraction. Further analysis by cross-sectional transmission electron microscopy showed that the {311} interstitial clusters are the majority type of EOR defects. The impact of these {311} defects on the electrical performance of Ge p{sup +}/n junctions formed by BF{sup +} implantation was evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of substrate nitridation temperature on the persistent photoconductivity of unintentionally-doped GaN layer grown by PAMBE

The surface roughness and defect density of GaN epitaxial layers grown on c-plane sapphire substrate are investigated and found to be dependent on nitridation temperature. GaN epitaxial layers grown after nitridation of sapphire at 200°C have a higher defect density and higher surface roughness compared to the GaN layers grown at 646°C nitridation as confirmed by atomic force microscopy (AFM). The persistent photoconductivity (PPC) was observed in both samples and it was found to be decreasing with decreasing temperature in the range 150-300°C due to long carrier lifetime and high electron mobility at low temperature. The photoresponse of the GaN films grown in this study exhibit improved PPC due to their better surface morphology at 646°C nitrided sample. The point defects or extended microstructure defects limits the photocarrier lifetime and electron mobility at 200°C nitrided sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to our previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.

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

Analyzing the properties of acceptor mode in two-dimensional plasma photonic crystals based on a modified finite-difference frequency-domain method

In this paper, the properties of acceptor mode in two-dimensional plasma photonic crystals (2D PPCs) composed of the homogeneous and isotropic dielectric cylinders inserted into nonmagnetized plasma background with square lattices under transverse-magnetic wave are theoretically investigated by a modified finite-difference frequency-domain (FDFD) method with supercell technique, whose symmetry of every supercell is broken by removing a central rod. A new FDFD method is developed to calculate the band structures of such PPCs. The novel FDFD method adopts a general function to describe the distribution of dielectric in the present PPCs, which can easily transform the complicated nonlinear eigenvalue equation to the simple linear equation. The details of convergence and effectiveness of proposed FDFD method are analyzed using a numerical example. The simulated results demonstrate that the enough accuracy of the proposed FDFD method can be observed compared to the plane wave expansion method, and the good convergence can also be obtained if the number of meshed grids is large enough. As a comparison, two different configurations of photonic crystals (PCs) but with similar defect are theoretically investigated. Compared to the conventional dielectric-air PCs, not only the acceptor mode has a higher frequency but also an additional photonic bandgap (PBG) can be found in the low frequency region. The calculated results also show that PBGs of proposed PPCs can be enlarged as the point defect is introduced. The influences of the parameters for present PPCs on the properties of acceptor mode are also discussed in detail. Numerical simulations reveal that the acceptor mode in the present PPCs can be easily tuned by changing those parameters. Those results can hold promise for designing the tunable applications in the signal process or time delay devices based on the present PPCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

The origin of 0.78 eV line of the dislocation related luminescence in silicon

In this paper, the 0.78 eV line of the dislocation related luminescence in the electron-irradiated silicon has been investigated. It is found that the 0.78 eV line only exists in float zone silicon samples, and its intensity could be largely enhanced by high temperature and long time annealing while no 0.78 eV line was found in Czochralski silicon. The activation energy of 0.78 eV line in floating-zone silicon is {approx}13 meV, indicating a different nature from that of D1/D2 lines which can be ascribed to specific reconstructed dislocations which could be easily affected by point defects and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Specific features of the ion-beam synthesis of Ge nanocrystals in SiO{sub 2} thin films

The systematic features of the formation of Ge nanocrystals in SiO{sub 2} thin films implanted with Ge{sup +} ions and then subjected to high-temperature annealing (1130°C) are studied in relation to hydrostatic pressure. It is established that annealing at atmospheric pressure is accompanied by the diffusion of Ge atoms from the implantation region to the Si substrate and does not induce the formation of Ge nanocrystals. An increase in pressure during annealing yields a deceleration in the diffusion of germanium into silicon and is accompanied by the formation of twinned lamellae at the Si/SiO{sub 2} interface (at pressures of ~10{sup 3} bar) or by the nucleation and growth of Ge nanocrystals (at pressures of ~10{sup 4} bar) in the SiO{sub 2} film. The results are discussed on the basis of the concept of a change in the activation volume of the formation and migration of point defects under conditions of compression.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Local traps as nanoscale reaction-diffusion probes: B clustering in c-Si

A series of B implantation experiments into initially amorphized and not fully recrystallized Si, i.e., into an existing a/c-Si bi-layer material, have been conducted. We varied B dose, energy, and temperature during implantation process itself. Significant B migration has been observed within c-Si part near the a/c-interface and near the end-of-range region before any activation annealing. We propose a general concept of local trapping sites as experimental probes of nanoscale reaction-diffusion processes. Here, the a/c-Si interface acts as a trap, and the process itself is explored as the migration and clustering of mobile BI point defects in nearby c-Si during implantation at temperatures from 77 to 573 K. We find that at room temperature—even at B concentrations as high as 1.6 atomic %, the key B-B pairing step requires diffusion lengths of several nm owing to a small, ∼0.1 eV, pairing energy barrier. Thus, in nanostructures doped by ion implantation, the implant distribution can be strongly influenced by thermal migration to nearby impurities, defects, and interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural properties of Ge on SrTiO{sub 3} (001) surface and Ge/SrTiO{sub 3} interface

Germanium−perovskite oxide heterostructures have a strong potential for next-generation low-voltage and low-leakage metal-oxide semiconductor field-effect transistors. We investigated the atomic structure and electronic properties of Ge on perfect and defective (001) SrTiO{sub 3} by first-principle calculations. The specific adsorption sites at the initial growth stage and the atomic structure of Ge on the SrTiO{sub 3} (001) substrate have been systematically investigated. The surface grand potential was calculated and compared as a function of the relative chemical potential. The complete surface phase diagram was presented. The energetically favorable interfaces were pointed out among the atomic arrangements of the Ge/SrTiO{sub 3} (001) interfaces. The atomic structure and electronic properties of the intrinsic point defects were calculated and analyzed for the Ge/SrTiO{sub 3} (001) interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Graphene nanoribbon superlattices fabricated via He ion lithography

Single-step nano-lithography was performed on graphene sheets using a helium ion microscope. Parallel “defect” lines of ∼1 μm length and ≈5 nm width were written to form nanoribbon gratings down to 20 nm pitch. Polarized Raman spectroscopy shows that crystallographic orientation of the nanoribbons was partially maintained at their lateral edges, indicating a high-fidelity lithography process. Furthermore, Raman analysis of large exposure areas with different ion doses reveals that He ions produce point defects with radii ∼ 2× smaller than do Ga ions, demonstrating that scanning-He{sup +}-beam lithography can texture graphene with less damage.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Modeling the nonlinear hysteretic response in DAE experiments of Berea sandstone: A case-study

Dynamic acousto-elasticity (DAE) allows probing the instantaneous state of a material while the latter slowly and periodically is changed by an external, dynamic source. In DAE investigations of geo-materials, hysteresis of the material's modulus defect displays intriguing features which have not yet been interpreted in terms of any specific mechanism occurring at atomic or mesoscale. Here, experimental results on dry Berea sandstone, which is the rock type best investigated by means of a DAE technique, are analyzed in terms of three rheological models providing simplified representations of mechanisms involving dislocations interacting with point defects which are distributed along the dislocations' core or glide planes, and microcracks with finite stiffness in compression. Constitutive relations linking macroscopic strain and stress are derived. From the latter, the modulus defect associated to each mechanism is recovered. These models are employed to construct a composite one which is capable of reproducing several of the main features observed in the experimental data. The limitations of the present approach and, possibly, of the current implementation of DAE are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The electronic heat capacity of YBa{sub 2}Cu{sub 3}O{sub 7−δ} superconductor

The contributions due to the point defects or disorder and anharmonicities which play deterministic role in the understanding of electronic heat capacity (EHC) of high temperature superconductors (HTS) have been investigated via electron density of states (EDOS) approach on the basis of quantum dynamical many body theory. The evaluation of EDOS has been carried out with the help of most versatile method of double time temperature dependent electron Green’s functions (GF) via a Hamiltonian (non BCS type) which includes the effects of electrons, phonons, defects, anharmonicity, and electron-phonon interactions which enables to account the effects of cubic anharmonicity besides with both the force constant changes and mass difference caused by the impurities in developing the results for EDOS and EHC. The new results reveal some striking features of EHC of HTS.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Optical Properties of Low‐Defect Large‐Area Hexagonal Boron Nitride for Quantum Applications

Intrinsic defects and their concentrations in hexagonal boron nitride (h-BN) play a key role in single-photon emission. In this study, the optical properties of large-area multilayer h-BN-on-sapphire grown by metal-organic chemical vapor deposition are explored. Based on the detailed spectroscopic characterization using both cathodoluminescence (CL) and photoluminescence (PL) measurements, the material is devoid of random single-point defects instead of a few clustered complex defects. The emission spectra of the measurements confirm a record-low-defect concentration of ≈10 4 cm −2 . Post-annealing, no significant changes are observed in the measured spectra and the defect concentrations remain unaltered. Through CL and PL spectroscopy, an optically active boron vacancy spin defect is identified and a novel complex defect combination arising from carbon impurities is revealed. This complex defect, previously unreported, signifies a unique aspect of the material. In these findings, the understanding of defect-induced optical properties in h-BN films is contributed, providing insights for potential applications in quantum information science.

42 ENGINEERING↗
DOE OSTI2013

Enhancement of room temperature dislocation-related photoluminescence of electron irradiated silicon

In this paper, we have investigated the room temperature dislocation-related photoluminescence of electron irradiated silicon. It is found that high temperature annealing can enhance the D1 line emission measured at room temperature. The abnormal peak shift of D1 line on the dependence of temperatures reveals the reconstruction of D1 luminescence center. It is suggested that the high temperature annealing could cause the transformation of the dislocation-point defect structure, so that the D1 luminescence is enhanced and stabilized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Fabrication of New NFA-SiC Composites for Nuclear Applications

Cladding materials play the critical and fundamental function of fuel confinement during the safe operation of a nuclear power system. With the development of a new generation of nuclear reactors, investigation of the corresponding advanced cladding materials is attracting intensive scrutiny. Nanostructured ferritic alloy (NFA), which has excellent irradiation resistance and mechanical performance, is one primary candidate for future fission and fusion reactors. The NFA alloys are composed of nano-grained Fe-Cr alloy domains and Y-Ti-O-Cr-Fe enriched nano-clusters. The nano-clusters can not only prevent dislocation glide, grain growth, and grain boundary slip, but also act as sinks to trap helium atoms and radiation-generated point defects. In addition, NFAs can provide high temperature strength and prominent thermal stability, which are beneficial to nuclear cladding applications. Silicon carbide (SiC) is another nuclear cladding candidate. Due to its physical and chemical stability, it shows very good refractory properties at high temperatures up to 2000 deg. C, which has enabled its wide applications in combustion chamber and aerospace engines. In addition, SiC has the remarkable characteristic of radiation stability. SiCf/SiC composite has been developed as an alternative cladding material to metallic alloys. Theoretical simulation is also being developed to understand irradiation induced defects in SiC. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗