Search NASA⌕ Search

SEARCH · Search NASA

Results for “parallel planes”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Orientation relationships of phase transformation in α-Al12Mn3Si pseudomorphs after plate-like Al6Mn precipitate in an AA3004 Al-Mn based alloy

Highlights: • The phase transformation in the plate-like precipitates was investigated by TEM. • The shape of a plate-like Al{sub 6}Mn was kept after transforming to the α-Al{sub 12}Mn{sub 3}Si. • Pseudomorph in metal materials has been found out. - Abstract: The phase transformation in the plate-like precipitates of Al{sub 6}Mn in an AA3004 Al-Mn based alloy, which was prepared by a chemical extraction technique, was investigated using transmission electron microscopy. The boiling-phenol method observed the entire range of possible shapes of the precipitates and the habit planes of the plate-like Al{sub 6}Mn were <001> in the sheet plane and <110> on its edges. The two orientation relationships between Al{sub 6}Mn and α-Al{sub 12}Mn{sub 3}Si after the phase transformation is observed to be [00 1-bar ]{sub 6}//[02 3-bar ]{sub α} and (130){sub 6}//(5 3-bar 2){sub α} and [00 1-bar ]{sub 6}//[1 5-bar 2]{sub α} and (200){sub 6}//(311){sub α} (particles 1 and 2) (the suffixes 6 and α indicate zone axises or lattice planes of Al{sub 6}Mn and α-Al{sub 12}Mn{sub 3}Si phases, respectively). The lattice misfits in these orientation relationships were observed to be − 1.4% and 1.0%, respectively. Additionally, the thickness of the plate-like Al{sub 6}Mn was kept constant after transforming into the α-Al{sub 12}Mn{sub 3}Si phase. Further, we did not observe any low index planes of the α-Al{sub 12}Mn{sub 3}Si parallel to the (001) plane of the Al{sub 6}Mn, which means that the outlines of α-Al{sub 12}Mn{sub 3}Si were constrained by the original shape of Al{sub 6}Mn, i.e., the transformed α-Al{sub 12}Mn{sub 3}Si may be considered as a pseudomorph after Al{sub 6}Mn.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Long-Range Lamellar Alignment in Diblock Bottlebrush Copolymers via Controlled Oscillatory Shear

A simple strategy is presented to achieve well-ordered nanostructures in microphase-separated diblock bottlebrush copolymers (dbBB) for potential opportunities in nanotechnology that require large grain sizes and directed orientation. The unique architecture and relaxation processes of dbBBs offer a pathway to enhanced dynamic ordering and reorientation over macroscopic scales. Here, controlled shear is used to align lamellar domains. The high molecular mobility of dbBBs in the melt state, as shown by linear and nonlinear viscoelastic characterization, supports this alignment process. When subjected to large-amplitude oscillatory shear at controlled frequency (ω), strain amplitude (γ), and temperature (T shear ), microphase-separated lamellae transition into highly aligned states as determined by small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM). High throughput synchrotron SAXS is used to rapidly characterize microphase separation and lamellar alignment across the entire bulk sample. Lamellae align parallel to shear planes with an orientation order parameter (S) approaching S = 0.8 over a large cubic volume (V ~ mm 3 ).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ethylene Polymerizations Catalyzed by Fluorinated “Sandwich” Diimine-Nickel and Palladium Complexes

Nickel and palladium complexes bearing “sandwich” diimine ligands with perfluorinated aryl caps have been synthesized, characterized, and explored in ethylene polymerization reactions. The X-ray crystallographic analysis of the precatalysts 16 and 6b show differences from their non-fluorinated analogues 17 and 19, with the perfluorinated aryl caps centered precisely over the nickel and palladium centers which results in higher buried volumes of the metal centers relative to the non-fluorinated analogs. The sandwich diimine palladium complexes 5a and 5b containing perfluorinated aryl caps polymerize ethylene in a controlled fashion with activities that are substantially increased compared with their non-fluorinated analogues. Migratory insertion rates in relevant methyl ethylene complexes agree with activities exhibited in bulk polymerization experiments. DFT studies suggest that facility of ethylene rotation from its preferred orientation perpendicular to the Pd-alkyl bond into a parallel in-plane conformation contributes to the higher polymerization activity for 5b relative to 18a. For these palladium systems polymer molecular weights can be controlled via hydrogen addition (hydrogenolysis) which is unusual for late transition metal-catalyzed olefin polymerizations with no catalyst deactivation occurring. Sandwich diimine nickel complexes 6a and 6b with perfluorinated aryl caps show ethylene polymerization activities that are about half that of classical tetraisopropyl-substituted catalyst 2 but again are more active than the analogous nonfluorinated sandwich complexes. Ethylene polymerizations exhibit living behavior and branched ultra-high molecular weight polyethylenes (UHMWPEs) with very low molecular weight distributions (less than 1.1) are obtained. The activated nickel catalysts are stable in the absence of monomer and show good long-term stability at 25 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2015

On Surface Order and Disorder of α-Pinene-Derived Secondary Organic Material

The surfaces of secondary organic aerosol particles are notoriously difficult to access experimentally, even though they are the key location where exchange between the aerosol particle phase and its gas phase occurs. Here, we overcome this difficulty by applying standard and sub 1-cm-1 resolution vibrational sum frequency generation (SFG) spectroscopy to detect C–H oscillators at the surfaces of secondary organic material (SOM) prepared from the ozonolysis of α-pinene at Harvard University and at the University of California, Irvine that were subsequently collected on Teflon filters as well as CaF2 windows using electrostatic deposition. We find both samples yield comparable SFG spectra featuring an intense peak at 2940 cm-1 that are independent of spectral resolution and location or method of preparation. We hypothesize that the SFG spectra are due to surface-active C–H oscillators associated with the four-membered ring motif of α-pinene, which produces an unresolvable spectral continuum of approximately 50 cm-1 width reminiscent of the similar, albeit much broader, O–H stretching continuum observed in the SFG spectra of aqueous surfaces. Upon subjecting the SOM samples to cycles in relative humidity (RH) between <2% RH and 95% RH, we observe reversible changes in the SFG signal intensity across the entire spectral range surveyed for a polarization combination probing components of the vibrational transition dipole moments that are oriented parallel to the plane of incidence, but no signal intensity changes for any other polarization combination investigated. These results support the notion that the C–H oscillators at the surfaces of α-pinene-derived SOM deposited on CaF2 windows shift back and forth between two different molecular orientation distributions as the RH is lowered (more ordered) or raised (less ordered). The findings thus point towards the presence of a reversible surface switch for hindering (more ordered, <2%RH) and promoting (less ordered, 95%RH) exchange between the aerosol particle phase and its gas phase.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Preferred crystallographic orientation of cellulose in plant primary cell walls

Abstract Cellulose, the most abundant biopolymer on earth, is a versatile, energy rich material found in the cell walls of plants, bacteria, algae, and tunicates. It is well established that cellulose is crystalline, although the orientational order of cellulose crystallites normal to the plane of the cell wall has not been characterized. A preferred orientational alignment of cellulose crystals could be an important determinant of the mechanical properties of the cell wall and of cellulose-cellulose and cellulose-matrix interactions. Here, the crystalline structures of cellulose in primary cell walls of onion ( Allium cepa ), the model eudicot Arabidopsis ( Arabidopsis thaliana ), and moss ( Physcomitrella patens ) were examined through grazing incidence wide angle X-ray scattering (GIWAXS). We find that GIWAXS can decouple diffraction from cellulose and epicuticular wax crystals in cell walls. Pole figures constructed from a combination of GIWAXS and X-ray rocking scans reveal that cellulose crystals have a preferred crystallographic orientation with the (200) and (110)/( $$1\bar 10$$ 1 1 ¯ 0 ) planes preferentially stacked parallel to the cell wall. This orientational ordering of cellulose crystals, termed texturing in materials science, represents a previously unreported measure of cellulose organization and contradicts the predominant hypothesis of twisting of microfibrils in plant primary cell walls.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Mueller matrix ellipsometric detection of profile asymmetry in nanoimprinted grating structures

Mueller matrix ellipsometry (MME) is applied to detect foot-like asymmetry encountered in nanoimprint lithography (NIL) processes. We present both theoretical and experimental results which show that MME has good sensitivity to both the magnitude and direction of asymmetric profiles. The physics behind the use of MME for asymmetry detection is the breaking of electromagnetic reciprocity theorem for the zeroth-order diffraction of asymmetric gratings. We demonstrate that accurate characterization of asymmetric nanoimprinted gratings can be achieved by performing MME measurements in a conical mounting with the plane of incidence parallel to grating lines and meanwhile incorporating depolarization effects into the optical model. The comparison of MME-extracted asymmetric profile with the measurement by cross-sectional scanning electron microscopy also reveals the strong potential of this technique for in-line monitoring NIL processes, where symmetric structures are desired.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Interface effects in nanometer-thick yttrium iron garnet films studied by magneto-optical spectroscopy

The properties of nanometer-thick yttrium iron garnet (YIG) films are strongly influenced by interfaces. This work employs spectral ellipsometry (SE) and magneto-optic polar Kerr rotation (PKR) to characterize YIG films with thickness, t, from 6 nm to 30 nm grown on Gd 3 Ga 5 O 12 (GGG) substrates oriented parallel to (111) plane. The films display a surface roughness of 0.35 nm or lower. The analysis of the SE data at the photon energies of 1 eV < E < 6.5 eV provided the t and permittivity values. The PKR at 1.3 eV < E < 4.5 eV is reasonably explained with the optical model for the YIG film/GGG substrate system. Even better agreement is achieved by assuming a 1.07-nm-thick layer sandwiched between YIG and GGG that has Fe 3+ sublattice magnetization opposite to that in the YIG volume. This suggests the existence of antiferromagnetic coupling between the Gd 3+ and tetrahedral Fe 3+ .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Spatial symmetry breaking in single-frequency CCP discharge with transverse magnetic field

An independent control of the flux and energy of ions impacting on an object immersed in a plasma is often desirable for many industrial processes such as microelectronics manufacturing. We demonstrate that a simultaneous control of these quantities is possible by a suitable choice of a static magnetic field applied parallel to the plane electrodes in a standard single frequency capacitively coupled plasma device. Our particle-in-cell simulations show a 60% reduction in the sheath width (that improves control of ion energy) and a fourfold increase in the ion flux at the electrode as a consequence of the altered ion and electron dynamics due to the ambient magnetic field. A detailed analysis of the particle dynamics is presented, and the optimized operating parameters of the device are discussed. In conclusion, the present technique offers a simple and attractive alternative to conventional dual frequency based devices that often suffer from undesirable limitations arising from frequency coupling and electromagnetic effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Picosecond phase-velocity dispersion of hypersonic phonons imaged with ultrafast electron microscopy

We describe the direct imaging—with four-dimensional ultrafast electron microscopy—of the emergence, evolution, dispersion, and decay of photoexcited, hypersonic coherent acoustic phonons in nanoscale germanium wedges. Coherent strain waves generated via ultrafast in situ photoexcitation were imaged propagating with initial phase velocities of up to 35 km/s across discrete micrometer-scale crystal regions. We then observe that, while each wave front travels at a constant velocity, the entire wave train evolves with a time-varying phase-velocity dispersion, displaying a single-exponential decay to the longitudinal speed of sound (5 km/s) and with a mean lifetime of 280 ps. We also find that the wave trains propagate along a single in-plane direction oriented parallel to striations introduced during specimen preparation, independent of crystallographic direction. Elastic-plate modeling indicates the dynamics arise from excitation of a single, symmetric (dilatational) guided acoustic mode. Further, by precisely determining the experiment time-zero position with a plasma-lensing method, we find that wave-front emergence occurs approximately 100 ps after femtosecond photoexcitation, which matches well with Auger recombination times in germanium. We conclude by discussing the similarities between the imaged hypersonic strain-wave dynamics and electron/hole plasma-wave dynamics in strongly photoexcited semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ultra-small-angle neutron scattering with azimuthal asymmetry

Small-angle neutron scattering (SANS) measurements from thin sections of rock samples such as shales demand as great a scattering vector range as possible because the pores cover a wide range of sizes. The limitation of the scattering vector range for pinhole SANS requires slit-smeared ultra-SANS (USANS) measurements that need to be converted to pinhole geometry. The desmearing algorithm is only successful for azimuthally symmetric data. Scattering from samples cut parallel to the plane of bedding is symmetric, exhibiting circular contours on a two-dimensional detector. Samples cut perpendicular to the bedding show elliptically dependent contours with the long axis corresponding to the normal to the bedding plane. A method is given for converting such asymmetric data collected on a double-crystal diffractometer for concatenation with the usual pinhole-geometry SANS data. Furthermore, the aspect ratio from the SANS data is used to modify the slit-smeared USANS data to produce quasi-symmetric contours. Rotation of the sample about the incident beam may result in symmetric data but cannot extract the same information as obtained from pinhole geometry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

In situ ultra-small-angle X-ray scattering study under uniaxial stretching of colloidal crystals prepared by silica nanoparticles bearing hydrogen-bonding polymer grafts

A molded film of single-component polymer-grafted nanoparticles (SPNP), consisting of a spherical silica core and densely grafted polymer chains bearing hydrogen-bonding side groups capable of physical crosslinking, was investigated by in situ ultra-small-angle X-ray scattering (USAXS) measurement during a uniaxial stretching process. Static USAXS revealed that the molded SPNP formed a highly oriented twinned face-centered cubic (f.c.c.) lattice structure with the [11-1] plane aligned nearly parallel to the film surface in the initial state. Structural analysis of in situ USAXS using a model of uniaxial deformation induced by rearrangement of the nanoparticles revealed that the f.c.c. lattice was distorted in the stretching direction in proportion to the macroscopic strain until the strain reached 35%, and subsequently changed into other f.c.c. lattices with different orientations. The lattice distortion and structural transition behavior corresponded well to the elastic and plastic deformation regimes, respectively, observed in the stress–strain curve. The attractive interaction of the hydrogen bond is considered to form only at the top surface of the shell and then plays an effective role in cross-linking between nanoparticles. The rearrangement mechanism of the nanoparticles is well accounted for by a strong repulsive interaction between the densely grafted polymer shells of neighboring particles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Towards Highly Scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor

The Ab Initio Molecular Dynamics (AIMD) method allows scientists to treat the dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. This extremely important method has tremendous computational requirements, because the electronic Schr¨odinger equation, approximated using Kohn-Sham Density Functional Theory (DFT), is solved at every time step. With the advent of manycore architectures, application developers have a significant amount of processing power within each compute node that can only be exploited through massive parallelism. A compute intensive application such as AIMD forms a good candidate to leverage this processing power. In this paper, we focus on adding thread level parallelism to the plane wave DFT methodology implemented in NWChem. Through a careful optimization of tall-skinny matrix products, which are at the heart of the Lagrange multiplier and nonlocal pseudopotential kernels, as well as 3D FFTs, our OpenMP implementation delivers excellent strong scaling on the latest Intel Knights Landing (KNL) processor. We assess the efficiency of our Lagrange multiplier kernels by building a Roofline model of the platform, and verify that our implementation is close to the roofline for various problem sizes. Finally, we present strong scaling results on the complete AIMD simulation for a 64 water molecules test case, that scales up to all 68 cores of the Knights Landing processor.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

SU-F-T-28: Evaluation of BEBIG HDR Co-60 After-Loading System for Skin Cancer Treatment Using Conical Surface Applicator

Purpose: To evaluate the possibility of utilizing the BEBIG HDR 60Co remote after-loading system for malignant skin surface treatment using Monte Carlo (MC) simulation technique. Methods: First TG-43 parameters of BEBIG-Co-60 and Nucletron Ir-192-mHDR-V2 brachytherapy sources were simulated using MCNP6 code to benchmark the sources against the literature. Second a conical tungsten-alloy with 3-cm diameter of Planning-Target-Volume (PTV) at surface for use with a single stepping HDR source is designed. The HDR source is modeled parallel to treatment plane at the center of the conical applicator with a source surface distance (SSD) of 1.5-cm and a removable plastic end-cap with a 1-mm thickness. Third, MC calculated dose distributions from HDR Co-60 for conical surface applicator were compared with the simulated data using HDR Ir-192 source. The initial calculations were made with the same conical surface applicator (standard-applicator) dimensions as the ones used with the Ir-192 system. Fourth, the applicator wall-thickness for the Co-60 system was increased (doubled) to diminish leakage dose to levels received when using the Ir-192 system. With this geometry, percentage depth dose (PDD), and relative 2D-dose profiles in transverse/coronal planes were normalized at 3-mm prescription-depth evaluated along the central axis. Results: PDD for Ir-192 and Co-60 were similar with standard and thick-walled applicator. 2D-relative dose distribution of Co-60, inside the standard-conical-applicator, generated higher penumbra (7.6%). For thick-walled applicator, it created smaller penumbra (<4%) compared to Ir-192 source in the standard-conicalapplicator. Dose leakage outside of thick-walled applicator with Co-60 source was approximately equal (≤3%) with standard applicator using Ir-192 source. Conclusion: Skin cancer treatment with equal quality can be performed with Co-60 source and thick-walled conical applicators instead of Ir-192 with standard applicators. These conical surface applicator must be used with a protective plastic end-cap to eliminate electron contamination and over-dosage of the skin.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Crystal structure of a new amine nitrate: 4-dimethylaminopyridinium nitrate (C{sub 7}H{sub 11}N{sub 2})NO{sub 3}

The title compound (C{sub 7}H{sub 11}N{sub 2})NO{sub 3} (I) was obtained by the slow evaporation method at room temperature. Its crystal structure consists of organic cations (C{sub 7}H{sub 11}N{sub 2}){sup +} and nitrate anions (NO{sub 3}){sup –} linked by two types of hydrogen bonds. Each monoprotonated nitrogen atom, called bifurcated, is engaged in two N–H···O hydrogen bonds with two symmetric oxygen atoms. In addition, the crystal structure stability is established by C–H···O hydrogen bonds that ensure the formation of infinite layers, parallel to (001) plane. These layers are related together through π···π interactions established between aromatic amines.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Crystal structure of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O with isolated boron triangles

Crystals of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O were prepared by hydrothermal synthesis. The crystals are orthorhombic, a = 7.2295(7) Å, b = 11.2523(8) Å, c = 5.1285(6) Å, Z = 2, sp. gr. C2mm (Amm2), R = 0.0253. The formula of the compound was derived from the structure determination. The Ce and Na atoms are coordinated by nine and six O atoms, respectively. The Ce position is split, and a small amount of Ce is incorporated into the Na1 site with the isomorphous substitution for Na. The anionic moieties exist as isolated BO{sub 3} and BO{sub 2}(OH) triangles. The planes of the BO{sub 2}(OH) triangles with mm2 symmetry are parallel to the ab plane. The planes of the BO{sub 3} triangles with m symmetry are perpendicular to the ab plane and are rotated in a diagonal way. The splitting of the Ce positions and the polar arrangement of the BO{sub 2}(OH) triangles, water molecules, and Na atoms are observed along the polar a axis. The new structure is most similar to the new borate NaCa{sub 4}[BO{sub 3}]{sub 3} (sp. gr. Ama2), in which triangles of one type are arranged in a polar fashion along the c axis. Weak nonlinear-optical properties of both polar borates are attributed to the quenching of the second-harmonic generation due to the mutually opposite orientation of two-thirds of B triangles in the unit cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effect of Oxygen Flow Rate on Structural, Electrical and Optical Properties of Zinc Aluminum Oxide Thin Films Deposited by DC Magnetron Sputtering

Zinc Aluminum Oxide thin films were deposited on glass substrates by reactive DC magnetron sputtering method by varying oxygen flow rates from 1 to 4 sccm. Glancing angle X-ray diffraction patterns ofzinc aluminum oxide thin films exhibits (0 0 2) peak with c-plane preferentially oriented parallel to the substrate. The surface morphology and elemental analysis of the films was observed by field emission scanning electron microscopy attached with energy dispersive X-ray analysis spectroscopy. An average optical transmittance of 83–90% is obtained for the films deposited at various oxygen flow rates. The optical band gap of the films increases from 3.41 to 3.53 eV with the increase of oxygen flow rate due to Burstein–Moss effect. The optical dispersion parameters such as dispersion energy (E{sub d}), oscillator energy (E{sub o}) and static refractive index (n{sub o}) were determined using the Wemple-DiDomenico (W-D) single oscillator model. The nonlinear optical parameters such as optical susceptibility (χ{sup (1)}), third order nonlinear optical susceptibility (χ{sup (3)}) and nonlinear refractive index (n{sub 2}) were also determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High-Efficiency AlGaAs/GaAs Photovoltaic Converters with Edge Input of Laser Light

High-efficiency photovoltaic converters (PVCs) have been developed and fabricated by liquidphase epitaxy in the AlGaAs–GaAs system with laser light (λ = 850 nm) introduced through the edge surface in parallel to the plane of the p–n junction of the device structure. To raise the efficiency of light “capture” by the p–n junction, an Al{sub x}Ga{sub 1–x}As waveguide layer is formed, in which the content of aluminum gradually varies from x = 0.55 to 0.15 so that the refractive index gradient is created in this layer and light beams are diverted toward the p–n junction. When a PVC (having no antireflection coating) is exposed to 0.1- to 0.2-W laser light, an efficiency of 41.5% is obtained. Depositing an antireflection coating on the edge surface of a PVC raises its efficiency to 55%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Understanding irradiation growth through atomistic simulations: Defect diffusion and clustering in α-zirconium and the influence of alloying elements - 2016-0093

Irradiation-induced structural changes of α-zirconium alloys and in particular the effect of iron were investigated by molecular dynamics simulations using embedded atom potentials derived from first-principles calculations. The simulations revealed that at temperatures between 500 and 600 K self-interstitial atoms (SIAs) diffuse rapidly in a cooperative movement, preferably parallel to basal planes (a directions; ), forming nano-clusters with an extension in and . Vacancies diffuse more slowly than SIAs and remain isolated for a longer period of time. Nano-clusters associated with SIAs cause a pronounced overall expansion in a directions, as well as local strains. Under compressive strain in the c direction, vacancy diffusivity increases in the c direction. In contrast, the diffusivity of SIAs increases in the c direction under a tensile strain in the c direction. SIA nano-clusters are highly mobile within basal planes. Vacancy clusters grow by merging, leading to a contraction in the a direction, compensating for the expansion caused by SIA nano-clusters and possibly contributing to the plateau in growth after the initial rapid expansion. At the onset of breakaway growth, possibly due to stress buildup, the vacancy nano-clusters can condense into c loops, thereby diminishing the compensation effect. The alloying elements iron, nickel, chromium, and niobium liberated from secondary phase particles under irradiation or already in solution are attracted to vacancies and SIAs and are found inside vacancy and SIA loops. The interaction of alloying elements with defect clusters is discussed, with a particular focus on iron. Iron has been found to promote cluster formation in zirconium, and the structures of zirconium-iron clusters have been analyzed. Tin is repelled by SIA clusters and only weakly attracted by vacancies. Niobium impedes the diffusion of SIAs (and therefore may increase annihilation rates with nearby vacancies) and does not destabilize vacancy or SIA clusters. Ab initio calculations of the dimensional and elastic coefficients of the intermetallic phases occurring in secondary phase particles, such as Zr{sub 2}Fe and Zr{sub 3}Fe, are presented, allowing an assessment of local strains in a zirconium matrix. Thus, novel results from extended molecular dynamics simulations provide new insights and contribute to a deeper understanding of the complex mechanisms causing irradiation-induced dimensional changes and the breakaway growth of zirconium alloys. (authors)

36 MATERIALS SCIENCE↗