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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.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Diffusive equilibrium distributions of He(+) in the plasmasphere

Recent satellite observations of thermal ion composition in the near-equatorial plasmasphere have shown that He(+) comprises 5-10 percent typically and occasionally 25 percent or more of the total thermal ion density. A steady state diffusive equillibrium model for the distributions of H(+), He(+) and O(+) along a plasmaspheric flux tube is used to elicit effects that may help explain these observed high He(+) fractional concentrations. The model indicates that both the ionospheric composition and the temperature distribution along the flux tubes are important factors controlling the equatorial He(+) composition, through the phlasma scale height and thermal diffusion effects. Direct comparison of the model results with thermal ion observations by ISEE-1 indicates that the effects incorporated into the model may explain some of the elevated He(+) concentrations. In some instances, however, effects not included in the model may be of importance.

Waite, J. H., Jr.↗
DOE OSTI2018

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3

We report that rechargeable batteries that utilize divalent Mg ions as the charge carrier species can in principle achieve substantially greater volumetric energy densities than conventional Li-ion batteries. One significant impediment to the development of commercially viable Mg-ion batteries is the slow rate of Mg ion diffusion through otherwise promising cathode materials. Accurate prediction of the activation energies associated with this diffusion process using density functional theory (DFT) is especially challenging due to self-interaction errors intrinsic to DFT that lead to over-delocalization of the d-electrons. One effective but highly computationally demanding approach to reducing self-interaction errors is the use of hybrid functionals, which incorporate a fraction of exact Hartree–Fock exchange. In this work, we assess the effects of exact exchange on computed activation energies for ion diffusion in one potential cathode material, α-MoO 3 . In contrast to previous studies that primarily utilize non-hybrid functionals, we perform nudged elastic band calculations in which the nuclear coordinates are fully converged using both hybrid functionals and k-point sampling. Additionally, it is found that while non-hybrid functionals indicate the existence of thermodynamically accessible channels for bulk Mg ion diffusion in all three dimensions, hybrid functionals predict that some of these channels are largely inaccessible under typical charge/discharge conditions. Furthermore, it is demonstrated that certain commonly used approximations for incorporating the effects of Hartree–Fock exchange are inadequate for this system, including DFT+U calculations and the use of single-point hybrid calculations using atomic positions obtained using non-hybrid functionals.

25 ENERGY STORAGE↗
DOE OSTI2015

Growth mechanism and optical properties of Ti thin films deposited onto fluorine-doped tin oxide glass substrate

In this work, a detailed study of the influence of the thickness on the morphological and optical properties of titanium (Ti) thin films deposited onto rough fluorine-doped tin oxide glass by d.c. magnetron sputtering is carried out. The films were characterized by several methods for composition, crystallinity, morphology, and optical properties. Regardless of the deposition time, all the studied Ti films of 400, 1500, 2000, and 2500 nm in thickness were single crystalline in the α-Ti phase and also very similar to each other with respect to composition. Using the atomic force microscopy (AFM) technique, the authors analyzed the roughness evolution of the Ti films characteristics as a function of the film thickness. By applying the dynamic scaling theory to the AFM images, a steady growth roughness exponent α = 0.72 ± 0.02 and a dynamic growth roughness exponent β = 0.22 ± 0.02 were determined. The value of α and β are consistent with nonlinear growth model incorporating random deposition with surface diffusion. Finally, measuring the reflection spectra of the samples by a spectrophotometer in the spectral range of 300–1100 nm allowed us to investigate the optical properties. The authors observed the increments of the reflection of Ti films with thickness, which by employing the effective medium approximation theory showed an increase in thickness followed by an increase in the volume fraction of metal.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Searching for low percolation thresholds within amphiphilic polymer membranes: The effect of side chain branching

Percolation thresholds for solvent diffusion within hydrated model polymeric membranes are derived from dissipative particle dynamics in combination with Monte Carlo (MC) tracer diffusion calculations. The polymer backbones are composed of hydrophobic A beads to which at regular intervals Y-shaped side chains are attached. Each side chain is composed of eight A beads and contains two identical branches that are each terminated with a pendant hydrophilic C bead. Four types of side chains are considered for which the two branches (each represented as [C], [AC], [AAC], or [AAAC]) are splitting off from the 8th, 6th, 4th, or 2nd A bead, respectively. Water diffusion through the phase separated water containing pore networks is deduced from MC tracer diffusion calculations. The percolation threshold for the architectures containing the [C] and [AC] branches is at a water volume fraction of ∼0.07 and 0.08, respectively. These are much lower than those derived earlier for linear architectures of various side chain length and side chain distributions. Control of side chain architecture is thus a very interesting design parameter to decrease the percolation threshold for solvent and proton transports within flexible amphiphilic polymer membranes.

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

TU-F-CAMPUS-J-02: Evaluation of Textural Feature Extraction for Radiotherapy Response Assessment of Early Stage Breast Cancer Patients Using Diffusion Weighted MRI and Dynamic Contrast Enhanced MRI

Purpose: To investigate the feasibility of using classic textural feature extraction in radiotherapy response assessment, we studied a unique cohort of early stage breast cancer patients with paired pre - and post-radiation Diffusion Weighted MRI (DWI-MRI) and Dynamic Contrast Enhanced MRI (DCE-MRI). Methods: 15 female patients from our prospective phase I trial evaluating preoperative radiotherapy were included in this retrospective study. Each patient received a single-fraction radiation treatment, and DWI and DCE scans were conducted before and after the radiotherapy. DWI scans were acquired using a spin-echo EPI sequence with diffusion weighting factors of b = 0 and b = 500 mm{sup 2} /s, and the apparent diffusion coefficient (ADC) maps were calculated. DCE-MRI scans were acquired using a T{sub 1}-weighted 3D SPGR sequence with a temporal resolution of about 1 minute. The contrast agent (CA) was intravenously injected with a 0.1 mmol/kg bodyweight dose at 2 ml/s. Two parameters, volume transfer constant (K{sup trans} ) and k{sub ep} were analyzed using the two-compartment Tofts kinetic model. For DCE parametric maps and ADC maps, 33 textural features were generated from the clinical target volume (CTV) in a 3D fashion using the classic gray level co-occurrence matrix (GLCOM) and gray level run length matrix (GLRLM). Wilcoxon signed-rank test was used to determine the significance of each texture feature’s change after the radiotherapy. The significance was set to 0.05 with Bonferroni correction. Results: For ADC maps calculated from DWI-MRI, 24 out of 33 CTV features changed significantly after the radiotherapy. For DCE-MRI pharmacokinetic parameters, all 33 CTV features of K{sup trans} and 33 features of k{sub ep} changed significantly. Conclusion: Initial results indicate that those significantly changed classic texture features are sensitive to radiation-induced changes and can be used for assessment of radiotherapy response in breast cancer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Reproducing curvature effects due to differential diffusion in tabulated chemistry for premixed flames

Tabulated chemistry reduces the cost of modeling reacting flows by transporting fewer scalars. It also has the benefit of introducing fewer terms that must be closed for Reynolds-averaged Navier-Stokes and large eddy simulation modeling. In this study of premixed lean hydrogen–air flames, an extension to an existing tabulated chemistry model was developed by including differential diffusion and thermal diffusion of multiple species, using a mixture-averaged diffusion model. The transport equations for the tabulation variables (a progress variable and a mixture fraction-like variable) have been formulated, and curvature effects are intrinsic to the transport equations derived from first principles. The mathematical derivation is general, such that other fuel/air mixtures could be examined. The new tabulated chemistry model was then validated using a range of configurations, including flames with curvature, extinction, and hot spots. The model validation indicated excellent agreement with detailed chemistry simulations for lean premixed hydrogen–air mixtures. Conditional means of the progress variable source term were shown to agree well with detailed chemistry simulations of two-dimensional freely propagating flames and three-dimensional turbulent flames. Finally, progress variable source terms three times higher than one-dimensional flat flame results were identified and validated with detailed chemistry, and super-adiabatic hot spots were also predicted in the turbulent flame configuration.

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

SU-F-T-118: Characterization of Change in Fractional Anisotropy After Radiation Therapy: Does Nearby Disruption Predict for White Matter Damage?

Purpose: We investigated predictors of fractional anisotropy (FA) change in the corticospinal white matter tract (CST) following radiation therapy (RT). Methods: Diffusion tensor imaging (DTI) is a non-invasive modality which models water diffusion properties. FA quantifies the extent of directional bias—a decrease indicates disrupted white matter integrity. Fifteen patients with high-grade glioma underwent DTI scans before, and ten months after RT to 59.4–60 Gy. The CST was segmented using an automated atlas-based algorithm on all DTI images. Treatment planning CT and DTI images were aligned using non-linear registration allowing for baseline FA, follow-up FA, and absorbed dose to be determined in each voxel. Relative FA change was dichotomized into a binary outcome using 25% decrease as cutoff. Three metrics were assessed as predictors: voxel dose, distance from the voxel to the center of the CST (Rc), and the number of neighboring voxels (Nadj from 0 to 26) with ≥25% decrease in FA. Logistic regression and the area under the receiver-operating characteristics curve (AUC) analysis were performed for each patient. Results: Median age of the cohort was 59 years (range: 40–85). The average number of voxels in the CST amongst all patients was 1181 (±172, SD). In logistic regression, the probability of FA change was highly associated with Nadj in all 15 patients with corresponding AUCs between 0.81 and 0.97. With all three metrics included in the logistic regression models, Nadj was highly significant (p<0.001) in all patients, voxel dose significant (p<0.05) in 3/15 patients, and Rc significant in 12/15 patients (p<0.05). Conclusion: The number of neighboring voxels with change in FA was the dominant predictor of FA change at any given voxel. This suggests that the microenvironment of surrounding white matter disruption after radiation therapy may drive local effects along a white matter tract. Pettersson and Cervino are funded by a Varian Medical Systems grant.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1986

Distribution of solar wind implanted noble gases in lunar samples

The distribution of solar wind implanted noble gases in lunar samples depends on implantation energy, fluence, diffusion, radiation damage and erosion. It is known that at least the lighter rare gases are fractionated after implantation, but the redistribution processes, which mainly drive the losses, are not well understood. Some information about this one can get by looking at the concentration profiles of solar wind implanted He-4 measured by the Gas Ion Probe in single lunar grains. The observed profiles were divided in three groups. These groups are illustrated and briefly discussed.

Kiko, J.↗
NASA NTRS1985

Very high potassium (VHK) basalt - Complications in mare basalt petrogenesis

The first comprehensive report on the petrology and geochemistry of Apollo 14 VHK (Very High Potassium) basalts and their implications for lunar evolution is presented. The reported data are most consistent with the hypothesis that VHK basalts formed through the partial assimilation of granite by a normal low-Ti, high-Al mare basalt magma. Assimilation was preceded by the diffusion-controlled exchange of alkalis and Ba between basalt magma and the low-temperature melt fraction of the granite. Hypotheses involving volatile/nonvolatile fractionations or long-term enrichment of the source regions in K are inconsistent with the suprachondritic Ba/La ratios and low initial Sr-87/Sr-86 ratios of VHK basalt. An important implication of this conclusion is that granite should be a significant component of the lunar crust at the Apollo 14 site.

Shervais, J. W.↗
NASA NTRS1993

Igneous fractionation and subsolidus equilibration of diogenite meteorites

Diogenites are coarse-grained orthopyroxenite breccias of remarkably uniform major element composition. Most diogenites contain homogeneous pyroxene fragments up to 5 cm across of Wo2En74Fs24 composition. Common minor constituents are chromite, olivine, trolite and metal, while silica, plagioclase, merrillite and diopside are trace phases. Diogenites are generally believed to be cumulates from the eucrite parent body, although their relationship with eucrites remains obscure. It has been suggested that some diogenites are residues after partial melting. I have performed EMPA and INAA for major, minor and trace elements on most diogenites, concentrating on coarse-grained mineral and lithic clasts in order to elucidate their igneous formation and subsequent metamorphic history. Major element compositions of diogenites are decoupled from minor and trace element compositions; the latter record an igneous fractionation sequence that is not preserved in the former. Low equilibration temperatures indicate that major element diffusion continued long after crystallization. Diffusion coefficients for trivalent and tetravalent elements in pyroxene are lower than those of divalent elements. Therefore, major element compositions of diogenites may represent means of unknown portions of a cumulate homogenized by diffusion, while minor and trace elements still yield information on their igneous history. The scale of major element equilibration is unknown, but is likely to be on the order of a few cm. Therefore, the diogenite precursors may have consisted largely of cm-sized, igneously zoned orthopyroxene grains, which were subsequently annealed during slow cooling, obliterating major element zoning but preserving minor and trace incompatible element zoning.

Mittlefehldt, David W.↗
NASA NTRS1998

Immunological and biochemical evidence for nuclear localization of annexin in peas

Immunofluorescent localization of annexins using an anti-pea annexin polyclonal antibody (anti-p35) in pea (Pisum sativum) leaf and stem epidermal peels showed staining of the nuclei and the cell periphery. Nuclear staining was also seen in cell teases prepared from pea plumules. The amount of nuclear stain was reduced both by fixation time and by dehydration and organic solvent treatment. Observation with confocal microscopy demonstrated that the anti-p35 stain was diffusely distributed throughout the nuclear structure. Immunoblots of purified nuclei, nuclear envelope matrix, nucleolar, and chromatin fractions showed a cross-reactive protein band of 35 kDa. These data are the first to show annexins localized in plant cell nuclei where they may play a role in nuclear function.

Non-NASA Center↗
DOE OSTI2016

"Investigation of current diffusion and heat transport in magnetically driven implosions”

In this final report, two primary physics goals were examined. Firstly, we determined the mass fraction in the axial phase of the dense plasma focus (DPF) for the first time. The total mass in the last third of the axial phase is of 1±0.02 lg to 6±0.02 lg in the pressure range 1–4 Torr. The dragged mass fraction varies from 7% to 5% scaling approximately linearly as the sheath steepness and inversely with fill pressure. Secondly, we examine the effect of an externally applied axial B-field on the radial sheath evolution. We carried out over 4000 shots in this grant period and the findings are briefly summarized below. We have published work in peer-reviewed journals and presented research at several international conferences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2002

Reference Atmosphere for Mercury

The objectives of this three year proposal are: (1) to calculate the likely diffusive flux of Ar and He from the interior of Mercury for representative crustal compositions; (2) compute a reasonable estimate of the fractional escape flux of photoions for the likely range of field conditions; and (3) to calculate the capture rate of solar wind ions into the atmosphere. The morphology of the magnetosphere in response to the solar wind and the IMF is the crucial boundary condition for the flux of ions to the surface. We have tackled problem (1) using a multipath diffusion code, and problems (2) and (3) using a combination of MHD and kinetic plasma dynamics.

Killen, Rosemary M.↗
NASA NTRS1999

Dynamics of Single Chains of Suspended Ferrofluid Particles

We present an experimental study of the dynamics of isolated chains made of super-paramagnetic particles under the influence of a magnetic field. The motivation of this work is to understand if the chain fluctuations exist and, if it does, how does the fluctuation affect chain aggregation. We find that single chains strongly fluctuate and that the characteristic frequency of their fluctuations is inversely proportional to the magnetic field strength. The higher the field the lower the characteristic frequency of the chain fluctuations. In the high magnetic field limit, chains behave like rigid rods without any internal motions. In this work, we used ferrofluid particles suspended in water. These particles do not have any intrinsic magnetization. Once a magnetic field is applied, a dipole moment is induced in each particle, proportional to the magnetic field. A dipolar magnetic interaction then occurs between particles. If dipole-dipole magnetic energy is higher than the thermal energy, the result is a structure change inside the dipolar fluid. The ratio of these two energies is expressed by a coupling constant lambda as: lambda = (pi(a(exp 3))(chi(exp 2))(mu(sub 0))(H(sub 0))(exp 2))/18kT Where a is the particle radius, mu(sub 0) is the vacuum magnetic permeability, H(sub 0) the applied magnetic field, k the Boltzmann constant and T the absolute temperature. If lambda > 1, magnetic particles form chains along the field direction. The lateral coalescence of several chains may form bigger aggregates especially if the particle volume fraction is high. While many studies and applications deal with the rheological properties and the structural changes of these dipolar fluids, this work focuses on the understanding of the chain dynamics. In order to probe the chain dynamics, we used dynamic light scattering (DLS) in self-beating mode as our experimental technique. The experimental geometry is such that the scattering plane is perpendicular to the magnetic field. Therefore, only motions in this plane are probed. A very dilute sample of a ferrofluid emulsion with a particle volume fraction of 10(exp -5) is used in this experiment. We chose such a low volume fraction to avoid multiple light scattering as well as lateral chain-chain aggregation. DLS measures the dynamic structure factor S(q,t) of the sample (q is the scattering wave vector, t is the time). In the absence of the magnetic field, identical particles of ferrofluid droplets are randomly distributed and S(q,t) reduces to exp(-q(exp 2)2D(sub 0)t). D(sub 0)=(kT/(6(pi)(eta)(a)) is the diffusion coefficient of Brownian particles (where Xi = (6(pi)(eta)(a)) is the Stokes frictional coefficient of a spherical particle in a fluid of viscosity eta). If interactions or polydispersity can not be ignored, an effective diffusion coefficient is introduced. Formally, D(sub eff) is defined as: D(sub eff) = - q(exp -2) partial derivative of (ln(S(q,t)) with respect to time, as t goes to 0. D(sub eff) reduces to D(sub 0) if no interactions and only a few particles size are present. Therefore, we can use DLS to measure particle size. The particle radius was found to be a=0.23 mu m with 7% of polydispersity. In this case, if we vary the scattering angle theta (and so q) we do not have any change in the measured diffusion coefficient: it is q-independent. When a magnetic field is applied, particles aggregate into chains if lambda > 1. We first studied the kinetics of the chain formation when lambda = 406. At a fixed scattering angle, we measured diffusion coefficient D(sub eff) as a function of time. Experimentally, we find that D(sub eff) decreases monotonously with time. Physically, this means that chains are becoming longer and longer. Since we are only sensitive to motions in the scattering plane and since chains have their main axis perpendicular to this plane, the measured diffusion coefficient is the trans-verse diffusion coefficient. We can relate D(sub eff) to the mean number of particles per chain N(t) at a given time and to the diffusion coefficient of an isolated particle D(sub 0) as D(sub eff)=f(N(t))D(sub 0). Since f(N) is known from other recent work, N can be expressed as a function of the time. We found a square root dependency: N(t) proportional to the square root of t. As expected for very low volume fraction, this behavior is characteristic of a diffusion-limited aggregation as suggested by several authors and by our previous work. In this study, we focus on the dependence of the effective diffusion coefficient on the scattering angle and the magnetic field strength. After the magnetic field is applied (lambda = 406) for a long time, typically 6 hours, kinetics of chain formation becomes very slow. Chain size does not vary much over the next hour period. Thus, we can perform different interesting experiments. First, at a fixed magnetic field, we measure the effective diffusion coefficient as a function of the scattering angle (from 5 to 130 deg). Our results show that the measured diffusion coefficient increases linearly with the scattering angle: D(sub eff) proportional to q. If we do the same experiment for different lambda values, D(sub eff) depends on lambda as D(sub eff) proportional to lambda(exp -1/2). We also find for different lambda values that the same asymptotic D(sub eff) value is obtained when q approaches zero. The angle dependency of D(sub eff) suggests that an additional motion exists besides chain drifting. Chain size is constant during experiment, which was verified by measuring the same diffusion coefficient at the beginning and at the end of the angle switching. If chains are rigid, D(sub eff) is independent of q. Therefore, we found that D(sub eff) not only measures the motion of the entire chain but also its internal fluctuations. These internal motions are the fluctuations of the particles in the chain. To understand the q dependency of D(sub eff), let us look at the probing length used. In our study, the characteristic length scale probed is l=2pi/q which is in the range of 0.9<l/a<20. When l is much larger than the particle radius (l/a going to infinity) we are mainly sensitive to the center of mass diffusion of the chain. D(sub eff) is then the diffusion of the entire chain and depends only on N but not on q and lambda. The value D(sub eff) allows us to obtain the number of particles per chain N. In the opposite limit (i.e. l/a < 1), we are sensitive to motions on the size of individual particles. The main contributions to the measured diffusion coefficient come from internal motions of the chains (i.e. particles' fluctuations inside the chain). We investigated also the effect of the chain size on D(sub eff). For the same value of the magnetic interaction lambda and different chain sizes, we found that the slope of D(sub eff) versus q decreases when N increases as a power law D(sub eff) proportional to N(exp -0.7). This is an important behavior because this means that the longer the chain the slower its internal fluctuations besides the whole chain motion.

Cutillas, S.↗
DOE OSTI2023

Composite Fermion Pairing Induced by Landau Level Mixing

Pairing of composite fermions provides a possible mechanism for fractional quantum Hall effect at even denominator fractions and is believed to serve as a platform for realizing quasiparticles with non-Abelian braiding statistics. We present results from fixed-phase diffusion Monte Carlo calculations which predict that substantial Landau level mixing can induce a pairing of composite fermions at filling factors v = 1/2 and v = 1/4 in the l = -3 relative angular momentum channel, thereby destabilizing the composite-fermion Fermi seas to produce non-Abelian fractional quantum Hall states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Quantitative soil zymography: Mechanisms, processes of substrate and enzyme diffusion in porous media

Soil membrane zymography enables 2D mapping of enzyme activities on the surface of soil samples. The method is according to diffusion of components of enzymatically-mediated reactions to/from membrane, and, hence, reflects the distribution of enzyme activities at the intact soil surface. Zymography has been already successfully implemented in numerous soil ecology applications. Here we identify two methodological aspects for further improvement and expansion of the method at micro and macro scales: first, accounting for the area of contact between the soil surface and the zymography membranes and, second, accounting for diffusion effects during the zymography procedure. We tested three methods, namely, laser-scanning, staining with a fluorescent product (e.g. MUF: 4-methylumbelliferone), and X-ray computed micro-tomography, for assessing the area of the soil surface in contact with the membranes. We quantified diffusion of MUF, enzymes and substrate between the substrate-saturated membrane and soil as well as diffusion processes during membrane zymography via HP2 software. Diffusion of the substrate from the membrane and of the MUF-product to the membrane was detected, while there were no clear evidence of enzyme diffusion to/in the membrane. According to the model simulations, the enzyme activities detected via 2D zymography probably represent only a small portion, about 20%, of the actual reactions within the soil volume that is in both direct contact and in hydrological contact with zymography membranes. This is a result of omnidirectional diffusion of reaction products. The membrane contact with the soil surface estimated by three methods ranged from 3.4 to 36.5% further signifying that only a fraction of enzymes activity is detectable in a course of 2D soil zymography.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Two-color pyrometry based flame to fuel surface radiative heat flux diagnostic using flamelets

In this study, a non-intrusive two-color pyrometry based radiative heat flux diagnostic is presented that accounts for the self-absorption effects. This diagnostic relies on looking up the flame temperature and soot volume fraction using the ratio of color intensities obtained from digital cameras and numerical solutions of 1D steady-state diffusion flames. Virtual two color pyrometry of computed flame show a unique one-to-one mapping of strained flames with intensity ratio; thereby allowing flames to be indexed and creation of a two-color flamelet manifold (TCFM). The TCFM is a function of two variables; the ratio of red to green intensities (flame index) and physical distance to the stoichiometric surface defined using a level-set function. The developed diagnostic is used in upward flame spread experiments where an approximate flame hull reconstruction method is applied to provide the 3D level-set function and intensity ratio for use of TCFM to provide radiative absorption properties for 3D ray tracing. Accounting for self- absorption effects provide improved soot volume fraction estimates. In conclusion, the radiative heat flux estimates are found to be in very good agreement with literature and improved results are obtained near the flame base.

42 ENGINEERING↗
DOE OSTI2015

Mechanical and dynamical behaviors of ZrSi and ZrSi{sub 2} bulk metallic glasses: A molecular dynamics study

The mechanical and dynamical properties of ZrSi and ZrSi{sub 2} bulk metallic glasses (BMGs) have been investigated by molecular dynamics simulation. The Honeycutt-Anderson (HA) index analysis indicates that the major indexes in ZrSi and ZrSi{sub 2} bulk metallic glasses are 1551, 1541, and 1431, which refers to the liquid structure. For uniaxial tension, the results show that the ZrSi and ZrSi{sub 2} BMGs are more ductile than their crystal counterparts. The evolution of the distribution of atomic local shear strain clearly shows the initialization of shear transformation zones (STZs), the extension of STZs, and the formation of shear bands along a direction 45° from the tensile direction when the tensile strain gradually increases. The self-diffusion coefficients of ZrSi and ZrSi{sub 2} BMGs at temperatures near their melting points were calculated by the Einstein equation according to the slopes of the MSD profiles at the long-time limit. Because the HA fraction summation of icosahedral-like structures of ZrSi BMG is higher than that of ZrSi{sub 2} BMG, and these local structures are more dense, the self-diffusion coefficients of the total, Zr, and Si atoms of ZrSi{sub 2} BMG are larger than those of ZrSi BMG. This can be attributed to the cage effect, where a denser local structure has a higher possibility of atoms jumping back to form a backflow and then suppress atomic diffusivity. For ZrSi{sub 2} BMG, the self-diffusion coefficient of Si increases with temperature more significantly than does that of Zr, because more open packing rhombohedra structures are formed by the Si-Si pair.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗