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An extension of the Laplace transform to Schwartz distributions

A characterization of the Laplace transform is developed which extends the transform to the Schwartz distributions. The class of distributions includes the impulse functions and other singular functions which occur as solutions to ordinary and partial differential equations. The standard theorems on analyticity, uniqueness, and invertibility of the transform are proved by using the characterization as the definition of the Laplace transform. The definition uses sequences of linear transformations on the space of distributions which extends the Laplace transform to another class of generalized functions, the Mikusinski operators. It is shown that the sequential definition of the transform is equivalent to Schwartz' extension of the ordinary Laplace transform to distributions but, in contrast to Schwartz' definition, does not use the distributional Fourier transform. Several theorems concerning the particular linear transformations used to define the Laplace transforms are proved. All the results proved in one dimension are extended to the n-dimensional case, but proofs are presented only for those situations that require methods different from their one-dimensional analogs.

Price, D. R.↗

Nonlinear Bogolyubov-Valatin transformations: Two modes

Extending our earlier study of nonlinear Bogolyubov-Valatin transformations (canonical transformations for fermions) for one fermionic mode, in the present paper, we perform a thorough study of general (nonlinear) canonical transformations for two fermionic modes. We find that the Bogolyubov-Valatin group for n=2 fermionic modes, which can be implemented by means of unitary SU(2{sup n}=4) transformations, is isomorphic to SO(6;R)/Z{sub 2}. The investigation touches on a number of subjects. As a novelty from a mathematical point of view, we study the structure of nonlinear basis transformations in a Clifford algebra [specifically, in the Clifford algebra C(0,4)] entailing (supersymmetric) transformations among multivectors of different grades. A prominent algebraic role in this context is being played by biparavectors (linear combinations of products of Dirac matrices, quadriquaternions, sedenions) and spin bivectors (antisymmetric complex matrices). The studied biparavectors are equivalent to Eddington's E-numbers and can be understood in terms of the tensor product of two commuting copies of the division algebra of quaternions H. From a physical point of view, we present a method to diagonalize any arbitrary two-fermion Hamiltonians. Relying on Jordan-Wigner transformations for two-spin-1/2 and single-spin-3/2 systems, we also study nonlinear spin transformations and the related problem of diagonalizing arbitrary two-spin-1/2 and single-spin-3/2 Hamiltonians. Finally, from a calculational point of view, we pay due attention to explicit parametrizations of SU(4) and SO(6;R) matrices (of respective sizes 4x4 and 6x6) and their mutual relation. - Highlights: > Reveals the structure of nonlinear canonical transformations for two fermionic modes. > Studies nonlinear basis transformations in a Clifford algebra. > Focuses on methodological and structural aspects. > Presents a new approach to the diagonalization of 4x4 matrix Hamiltonians. > Presents the relation between explicit parametrizations of SU(4) and SO(6;R) matrices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A survey of techniques for optimizing transformer inference

Recent years have seen a phenomenal rise in the performance and applications of transformer neural networks. The family of transformer networks, including Bidirectional Encoder Representations from Transformer (BERT), Generative Pretrained Transformer (GPT) and Vision Transformer (ViT), have shown their effectiveness across Natural Language Processing (NLP) and Computer Vision (CV) domains. Transformer-based networks such as ChatGPT have impacted the lives of common men. However, the quest for high predictive performance has led to an exponential increase in transformers' memory and compute footprint. Researchers have proposed techniques to optimize transformer inference at all levels of abstraction. Further, this paper presents a comprehensive survey of techniques for optimizing the inference phase of transformer networks. We survey techniques such as knowledge distillation, pruning, quantization, neural architecture search and lightweight network design at the algorithmic level. We further review hardware-level optimization techniques and the design of novel hardware accelerators for transformers. We summarize the quantitative results on the number of parameters/FLOPs and the accuracy of several models/techniques to showcase the tradeoff exercised by them. We also outline future directions in this rapidly evolving field of research. We believe that this survey will educate both novice and seasoned researchers and also spark a plethora of research efforts in this field.

97 MATHEMATICS AND COMPUTING↗

Fundamental Mechanisms Driving the Amorphous to Crystalline Phase Transformation

Phase transformations are ubiquitous, fundamental phenomena that lie at the heart of many structural, optical and electronic properties in condensed matter physics and materials science. Many transformations, especially those occurring under extreme conditions such as rapid changes in the thermodynamic state, are controlled by poorly understood processes involving the nucleation and quenching of metastable phases. Typically these processes occur on time and length scales invisible to most experimental techniques ({micro}s and faster, nm and smaller), so our understanding of the dynamics tends to be very limited and indirect, often relying on simulations combined with experimental study of the ''time infinity'' end state. Experimental techniques that can directly probe phase transformations on their proper time and length scales are therefore key to providing fundamental insights into the whole area of transformation physics and materials science. LLNL possesses a unique dynamic transmission electron microscope (DTEM) capable of taking images and diffraction patterns of laser-driven material processes with resolution measured in nanometers and nanoseconds. The DTEM has previously used time-resolved diffraction patterns to quantitatively study phase transformations that are orders of magnitude too fast for conventional in situ TEM. More recently the microscope has demonstrated the ability to directly image a reaction front moving at {approx}13 nm/ns and the nucleation of a new phase behind that front. Certain compound semiconductor phase change materials, such as Ge{sub 2}Sb{sub 2}Te{sub 5} (GST), Sb{sub 2}Te and GeSb, exhibit a technologically important series of transformations on scales that fall neatly into the performance specifications of the DTEM. If a small portion of such material is heated above its melting point and then rapidly cooled, it quenches into an amorphous state. Heating again with a less intense pulse leads to recrystallization into a vacancy-stabilized metastable rock salt structure. Each transformation takes {approx}10-100 ns, and the cycle can be driven repeatedly a very large number of times with a nanosecond laser such as the DTEM's sample drive laser. These materials are widely used in optical storage devices such as rewritable CDs and DVDs, and they are also applied in a novel solid state memory technology - phase change memory (PCM). PCM has the potential to produce nonvolatile memory systems with high speed, extreme density, and very low power requirements. For PCM applications several materials properties are of great importance: the resistivities of both phases, the crystallization temperature, the melting point, the crystallization speed, reversibility (number of phase-transformation cycles without degradation) and stability against crystallization at elevated temperature. For a viable technology, all these properties need to have good scaling behavior, as dimensions of the memory cells will shrink with every generation. In this LDRD project, we used the unique single-shot nanosecond in situ experimentation capabilities of the DTEM to watch these transformations in GST on the time and length scales most relevant for device applications. Interpretation of the results was performed in conjunction with atomistic and finite-element computations. Samples were provided by collaborators at IBM and Stanford University. We observed, and measured the kinetics of, the amorphous-crystalline and melting-solidification transitions in uniform thin-film samples. Above a certain threshold, the crystal nucleation rate was found to be enormously high (with many nuclei appearing per cubic {micro}m even after nanosecond-scale incubation times), in agreement with atomistic simulation and consistent with an extremely low nucleation barrier. We developed data reduction techniques based on principal component analysis (PCA), revealing the complex, multi-dimensional evolution of the material while suppressing noise and irrelevant information. Using a novel specimen geometry, we also achieved repeated switching between the amorphous and crystalline phases enabling in situ study of structural change after phase cycling, which is relevant to device performance. We also observed the coupling between the phase transformations and the evolution of morphology on the nanometer scale, revealing the gradual development of striations in uniform films and preferential melting at sharp edges in laser-heated nanopatterned GST. This nonuniform melting, interpreted through simulation as being a direct result of geometrical laser absorption effects, appears to be responsible for a marked loss in morphological stability even at moderate laser intensities and may be an important factor in the longevity of nanostructured phase change materials in memory applications.

36 MATERIALS SCIENCE↗

Application of Distribution Transformer Thermal Life Models to Electrified Vehicle Charging Loads Using Monte-Carlo Method: Preprint

Concentrated purchasing patterns of plug-in vehicles may result in localized distribution transformer overload scenarios. Prolonged periods of transformer overloading causes service life decrements, and in worst-case scenarios, results in tripped thermal relays and residential service outages. This analysis will review distribution transformer load models developed in the IEC 60076 standard, andapply the model to a neighborhood with plug-in hybrids. Residential distribution transformers are sized such that night-time cooling provides thermal recovery from heavy load conditions during the daytime utility peak. It is expected that PHEVs will primarily be charged at night in a residential setting. If not managed properly, some distribution transformers could become overloaded, leading toa reduction in transformer life expectancy, thus increasing costs to utilities and consumers. A Monte-Carlo scheme simulated each day of the year, evaluating 100 load scenarios as it swept through the following variables: number of vehicle per transformer, transformer size, and charging rate. A general method for determining expected transformer aging rate will be developed, based on the energyneeds of plug-in vehicles loading a residential transformer.

24 POWER TRANSMISSION AND DISTRIBUTION↗

In situ investigation of stress-induced martensitic transformation in granular shape memory ceramic packings

Stress-induced martensitic transformation can occur in granular shape memory materials when individual particles experience high stresses and transform from a high-symmetry austenite phase to a low-symmetry martensite phase. This involves a highly heterogeneous distribution of the driving force and very low mechanical constraint for martensite nucleation, so the transformation behavior can be dramatically different from the well-documented case of monolithic solids. In this work, we investigate the stress-induced martensitic transformation in granular shape memory ceramic packings, which consist of single-crystal micro-particles of ZrO 2 -12 at%CeO 2 and ZrO 2 -15 at%CeO 2 . Using in situ neutron diffraction, we study how the phase fraction, lattice strain, and integral peak broadness evolve during external loading, unloading, and subsequent heating. Several peculiar features are discovered, including (i) a continuous mode of transformation with a wide range of transformation loads, (ii) co-evolution of the packing structure, contact deformation, and martensitic transformation, and (iii) a strong correlation between the peak broadening and the transformed phase fraction. In addition, we show the first direct evidence of reversible stress-induced martensitic transformation in granular materials. We additionally discuss the mechanism for martensite nucleation and growth in granular packings and show how that leads to the observed transformation characteristics.

36 MATERIALS SCIENCE↗

Pressure response of vacancy ordered maghemite ({gamma}-Fe{sub 2}O{sub 3}) and high pressure transformed hematite ({alpha}-Fe{sub 2}O{sub 3})

Combined XRD and Moessbauer effect spectroscopy studies to high pressures of {approx}30 GPa of vacancy ordered maghemite are presented. The vacancy ordered superstructure is robust and remains intact up to the pressure-induced onset transition to hematite at 13-16 GPa. The pressure transformed hematite is shown to be crystallographically textured, unlike the randomised low pressure maghemite phase. This arises out of a pressure or stress instigated topotactic transformation of the cubic-spinel to hexagonal-corundum structure. The textured sample permits us to obtain information on the spin reorientation behavior of the pressure transformed hematite in compression and decompression sequences. Spin reorientation is restricted to {approx}15 Degree-Sign over wide pressure ranges, attributable to the effect of entrapped vacancies in the high pressure structure. Thus there are structural and magnetic peculiarities specific to pressure transformed hematite not evident in pressurized hematite starting material. These are triggered by the maghemite{yields}hematite transformation. - Graphical abstract: Pressure instigated topotactic transformation of vacancy ordered {gamma}-Fe{sub 2}O{sub 3}{yields}{alpha}-Fe{sub 2}O{sub 3}. There is restricted spin (B{sub hf}) reorientation in the new pressure transformed hematite due to entrapped vacancies. The change in direction of V{sub zz} signifies a distortion of the FeO{sub 6} octahedral local environment. Highlights: Black-Right-Pointing-Pointer Robust vacancy ordered superstructure in maghemite to high pressures. Black-Right-Pointing-Pointer Pressure instigated topotactic transformation to hematite and subsequent texture. Black-Right-Pointing-Pointer Defect trapping in the pressure transformed hematite. Black-Right-Pointing-Pointer Entrapped defects restricts spin reorientation in pressure transformed hematite. Black-Right-Pointing-Pointer Contrasting behavior with pressurized hematite starting material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microstructure of warm rolling and pearlitic transformation of ultrafine-grained GCr15 steel

Pearlitic transformation mechanisms have been investigated in ultra-fine grained GCr15 steel. The ultrafine-grained steel, whose grain size was less than 1 μm, was prepared by thermo-mechanical treatment at 873 K and then annealing at 923 K for 2 h. Pearlitic transformation was conducted by reheating the ultra-fine grained samples at 1073 K and 1123 K for different periods of time and then cooling in air. Scanning electron microscope observation shows that normal lamellar pearlite, instead of granular cementite and ferrite, cannot be formed when the grain size is approximately less than 4(± 0.6) μm, which yields a critical grain size for normal lamellar pearlitic transformations in this chromium alloyed steel. The result confirms that grain size has a great influence on pearlitic transformation by increasing the diffusion rate of carbon atoms in the ultra-fine grained steel, and the addition of chromium element doesn't change this pearlitic phase transformation rule. Meanwhile, the grain growth rate is reduced by chromium alloying, which is beneficial to form fine grains during austenitizing, thus it facilitating pearlitic transformation by divorced eutectoid transformation. Moreover, chromium element can form a relatively high gradient in the frontier of the undissolved carbide, which promotes carbide formation in the frontier of the undissolved carbide, i.e., chromium promotes divorced eutectoid transformation. - Highlights: • Ultrafine-grained GCr15 steel was obtained by warm rolling and annealing technology. • Reduction of grain size makes pearlite morphology from lamellar to granular. • Adding Cr does not change normal pearlitic phase transformation rule in UFG steel. • Cr carbide resists grain growth and facilitates pearlitic transformation by DET.

36 MATERIALS SCIENCE↗

In-situ TEM observation of hcp-Ti to fcc-Ti phase transformation in Nb-Ti-Si based alloys

Highlights: • Hcp-Ti to fcc-Ti phase transformation has been investigated by direct TEM observation. • Two periodic structures nucleate and act as modulated structures during the hcp-Ti to fcc-Ti phase transformation. • The transformation proceeds through formation of growth ledges at interfaces. • Stability of Ti might be decreased in the following order: hcp, periodic structures, fcc. - Abstract: Phase transformation process of interfacial Ti precipitates in Nb-Ti-Si based alloys is systematically investigated by in-situ transmission electron microscopy (TEM) observation. The Ti precipitates exhibit an uncommon face-centered cubic (fcc) structure, which can be identified by analyzing its chemical composition and phase transformation characteristics. Fcc-Ti precipitates precipitate from Nbss and partially transform into hexagonal close-packed Ti (hcp-Ti) lamellae during heat-treatment, which will reversely transform into fcc-Ti lamellae during heating in TEM. Two periodic structures nucleate and act as modulated structures in the process of hcp-Ti to fcc-Ti reverse phase transformation. The transformation proceeds through formation of growth ledges at interfaces. Origins of the two periodic structures and ledge model for the phase transformation have been discussed.

36 MATERIALS SCIENCE↗

The expression of keratin 6 is regulated by the activation of the ERK1/2 pathway in arsenite transformed human urothelial cells

Urothelial cancers have an environmental etiological component, and previous studies from our laboratory have shown that arsenite (As{sup +3}) can cause the malignant transformation of the immortalized urothelial cells (UROtsa), leading to the expression of keratin 6 (KRT6). The expression of KRT6 in the parent UROtsa cells can be induced by the addition of epidermal growth factor (EGF). Tumors formed by these transformed cells have focal areas of squamous differentiation that express KRT6. The goal of this study was to investigate the mechanism involved in the upregulation of KRT6 in urothelial cancers and to validate that the As{sup +3}-transformed UROtsa cells are a model of urothelial cancer. The results obtained showed that the parent and the As{sup +3}-transformed UROtsa cells express EGFR which is phosphorylated with the addition of epidermal growth factor (EGF) resulting in an increased expression of KRT6. Inhibition of the extracellular-signal regulated kinases (ERK1/2) pathway by the addition of the mitogen-activated protein kinase kinase 1 (MEK1) and MEK2 kinase inhibitor U0126 resulted in a decrease in the phosphorylation of ERK1/2 and a reduced expression of KRT6. Immuno-histochemical analysis of the tumors generated by the As{sup +3}-transformed isolates expressed EGFR and tumors formed by two of the transformed isolates expressed the phosphorylated form of EGFR. These results show that the expression of KRT6 is regulated at least in part by the ERK1/2 pathway and that the As{sup +3}-transformed human urothelial cells have the potential to serve as a valid model to study urothelial carcinomas. - Highlights: • Keratin 6 is induced in As{sup +3}-transformed transformed UROtsa cells by EGF. • The ERK1/2 signaling pathway regulates the expression of KRT6. • As{sup +3}-transformed human urothelial cells can serve as a model to study urothelial carcinomas.

60 APPLIED LIFE SCIENCES↗

A Novel Gene Stacking Method in Plant Transformation Utilizing Split Selectable Markers

Gene stacking, the process of introducing multiple genes into a single plant to enhance desired traits, is essential for plant genetic improvement through both conventional breeding and genetic transformation. In general, transformation-based gene stacking can be achieved through either co-transformation to simultaneously introduce multiple genes or sequential multi-round transformation. While co-transformation is generally faster and more efficient than sequential multi-round transformation, it often requires two selectable marker genes, which confer resistance to antibiotics, for selecting transgenic events. However, in most cases, there is only one best selectable marker gene for a specific plant species or genotype. Also, it is harder to optimize the concentrations of two antibiotics for co-transformation than using one antibiotic for selecting transgenic events. To overcome this challenge, we recently developed an innovative split selectable marker system for plant co-transformation, allowing the use of one selectable marker gene to select transgenic events. This method involves constructing two binary vectors, each carrying a subset of genes of interest and a partial fragment of the selectable marker gene, which is connected to a partial intein fragment. Following Agrobacterium -mediated co-transformation, plants harboring both binary vectors are selected using a single antibiotic, such as kanamycin. This split-marker system can be used to co-transform multiple genes into both herbaceous and woody plants, accelerating genetic improvement of polygenic traits or integrative improvement of multiple traits to simultaneously increase crop yield and quality.

59 BASIC BIOLOGICAL SCIENCES↗

Embedded Optical Sensing Systems For Distribution Transformer Monitoring

Traditional utility monitoring systems do not provide real-time visibility into the condition of transformers or accurate performance measurements. This has resulted in the use of lagging indicators, such as oil sample analysis, typically requiring expensive field visits, grid outages, and laboratory sample testing. This presentation reviews the use of optical sensing systems for managing transformers and improving grid resiliency and safety. The sensing systems allow direct internal monitoring of critical transformer components. Versatility covering different monitoring parameters of interest in embedded configurations for new transformers and a retrofittable configuration for older transformers is achieved by applying hair-thin multiplexed fiber-optic and other low-profile optical sensors in combination with a high-resolution optical readout and advanced analytics. Under an initiative funded by the DOE Office of Electricity, PARC, GE and Con Edison built, tested, and qualified commercial network transformers with embedded optical sensing systems. The parameters monitored were validated across a range of scenarios with lab instruments typically used for qualification testing. An ongoing field trial to demonstrate the robustness of the technology for remote monitoring through the industrial internet under demanding grid deployment conditions in New York City is showing promise toward scale-up of the technology. This presentation will provide an overview of the typical pain points in managing transformers and parameters for monitoring. It will also cover the requirements for highly constrained installations that need to have a larger capacity and flexible rating but that must fit into a tight space. The unique capabilities of optical sensing systems and a low-cost approach to interpreting the signals from sensors in transformers for predictive maintenance will be covered. The presentation will discuss the compatibility of the sensors in the transformer environment. It will discuss the validation testing per IEEE standards that enabled the solution to be implemented in field-deployable commercial transformers. The initial results from the field deployment and the potential for the technology to provide systematic alerts for unsafe/unexpected events will be discussed. The technology could enable utility professionals to gain information they can use to better plan for maintenance/management, and improve grid performance. This would in turn accommodate DERs and other evolving grid market dynamics.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Iterative-Transform Phase Retrieval Using Adaptive Diversity

A phase-diverse iterative-transform phase-retrieval algorithm enables high spatial-frequency, high-dynamic-range, image-based wavefront sensing. [The terms phase-diverse, phase retrieval, image-based, and wavefront sensing are defined in the first of the two immediately preceding articles, Broadband Phase Retrieval for Image-Based Wavefront Sensing (GSC-14899-1).] As described below, no prior phase-retrieval algorithm has offered both high dynamic range and the capability to recover high spatial-frequency components. Each of the previously developed image-based phase-retrieval techniques can be classified into one of two categories: iterative transform or parametric. Among the modifications of the original iterative-transform approach has been the introduction of a defocus diversity function (also defined in the cited companion article). Modifications of the original parametric approach have included minimizing alternative objective functions as well as implementing a variety of nonlinear optimization methods. The iterative-transform approach offers the advantage of ability to recover low, middle, and high spatial frequencies, but has disadvantage of having a limited dynamic range to one wavelength or less. In contrast, parametric phase retrieval offers the advantage of high dynamic range, but is poorly suited for recovering higher spatial frequency aberrations. The present phase-diverse iterative transform phase-retrieval algorithm offers both the high-spatial-frequency capability of the iterative-transform approach and the high dynamic range of parametric phase-recovery techniques. In implementation, this is a focus-diverse iterative-transform phaseretrieval algorithm that incorporates an adaptive diversity function, which makes it possible to avoid phase unwrapping while preserving high-spatial-frequency recovery. The algorithm includes an inner and an outer loop (see figure). An initial estimate of phase is used to start the algorithm on the inner loop, wherein multiple intensity images are processed, each using a different defocus value. The processing is done by an iterative-transform method, yielding individual phase estimates corresponding to each image of the defocus-diversity data set. These individual phase estimates are combined in a weighted average to form a new phase estimate, which serves as the initial phase estimate for either the next iteration of the iterative-transform method or, if the maximum number of iterations has been reached, for the next several steps, which constitute the outerloop portion of the algorithm. The details of the next several steps must be omitted here for the sake of brevity. The overall effect of these steps is to adaptively update the diversity defocus values according to recovery of global defocus in the phase estimate. Aberration recovery varies with differing amounts as the amount of diversity defocus is updated in each image; thus, feedback is incorporated into the recovery process. This process is iterated until the global defocus error is driven to zero during the recovery process. The amplitude of aberration may far exceed one wavelength after completion of the inner-loop portion of the algorithm, and the classical iterative transform method does not, by itself, enable recovery of multi-wavelength aberrations. Hence, in the absence of a means of off-loading the multi-wavelength portion of the aberration, the algorithm would produce a wrapped phase map. However, a special aberration-fitting procedure can be applied to the wrapped phase data to transfer at least some portion of the multi-wavelength aberration to the diversity function, wherein the data are treated as known phase values. In this way, a multiwavelength aberration can be recovered incrementally by successively applying the aberration-fitting procedure to intermediate wrapped phase maps. During recovery, as more of the aberration is transferred to the diversity function following successive iterations around the ter loop, the estimated phase ceases to wrap in places where the aberration values become incorporated as part of the diversity function. As a result, as the aberration content is transferred to the diversity function, the phase estimate resembles that of a reference flat.

Dean, Bruce H.↗

Radiogenic transformation of human mammary epithelial cells in vitro

Cancer induction by space radiations is a major concern for manned space exploration. Accurate assessment of radiation risk at low doses requires basic understanding of mechanism(s) of radiation carcinogenesis. For determining the oncogenic effects of ionizing radiation in human epithelial cells, we transformed a mammary epithelial cell line (185B5), which was immortalized by benzo(a)pyrene, with energetic heavy ions and obtained several transformed clones. These transformed cells showed growth properties on Matrigel similar to human mammary tumor cells. To better understand the mechanisms of radiogenic transformation of human cells, we systematically examined the alterations in chromosomes and cancer genes. Among 16 autosomes examined for translocations, by using fluorescence in situ hybridization (FISH) technique, chromosomes 3, 12, 13, 15, 16, and 18 appeared to be normal in transformed cells. Chromosomes 1, 4, 6, 8, and 17 in transformed cells, however, showed patterns different from those in nontransformed cells. Southern blot analyses indicated no detectable alterations in myc, ras, Rb, or p53 genes. Further studies of chromosome 17 by using in situ hybridization with unique sequence p53 gene probe and a centromere probe showed no loss of p53 gene in transformed cells. Experimental results from cell fusion studies indicated that the transforming gene(s) is recessive. The role of genomic instability and tumor suppressor gene(s) in radiogenic transformation of human breast cells remains to be identified.

NASA Center JSC↗

Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts

By adopting a concept from signal processing, instead of starting from the correlation functions which are even, one considers the causal correlation functions whose Fourier transforms become complex. Their real and imaginary parts multiplied by 2 are the Fourier transforms of the original correlations and the subsequent Hilbert transforms, respectively. Thus, by taking this step one can complete the two previously needed transforms. However, to obviate performing the Cauchy principal integrations required in the Hilbert transforms is the greatest advantage. Meanwhile, because the causal correlations are well-bounded within the time domain and band limited in the frequency domain, one can replace their Fourier transforms by the discrete Fourier transforms and the latter can be carried out with the FFT algorithm. This replacement is justified by sampling theory because the Fourier transforms can be derived from the discrete Fourier transforms with the Nyquis rate without any distortions. We apply this method in calculating pressure induced shifts of H2O lines and obtain more reliable values. By comparing the calculated shifts with those in HITRAN 2008 and by screening both of them with the pair identity and the smooth variation rules, one can conclude many of shift values in HITRAN are not correct.

correlation function↗

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.

36 MATERIALS SCIENCE↗

Effect of bacterial cell addition on Fe(III) reduction and soil organic matter transformation in a farmland soil

The coupled biogeochemical processes of Fe(III) reduction and organic matter transformation profoundly impact terrestrial carbon cycling. However, little is known about the microbial role in soil organic matter (SOM) transformation during Fe(III) bio-reduction. Here we investigated the bio-reduction behavior of a black farmland soil and corresponding SOM transformation under circumneutral and anoxic conditions. A model dissimilatory Fe reducing bacterium, Geobacter sulfurreducens, was added in either live or dead form in order to enhance Fe(III) reduction in soil and to evaluate the accompanying transformation of SOM. The progress of Fe reduction was monitored and SOM transformation was characterized by various spectroscopy methods. Results showed that addition of either dead or live G. sulfurreducens cells increased the Fe(III) reduction rate and extent. Without cell addition, SOM transformation was insignificant within 13 days of incubation, only with some consumption of aliphatic/protein compounds, apparently due to their higher bio-degradability. Addition of dead or live cells resulted in more drastic SOM transformation, but through different mechanisms. With dead cell amendment, cell necromass and debris stimulated the activity of indigenous soil microbes by serving as extra carbon/energy sources. During Fe(III) reduction, the aliphatic/protein compounds were preferentially consumed by indigenous microbial communities, similar to the treatment without cell addition but with a greater extent of consumption. In comparison, addition of live G. sulfurreducens cells stimulated degradation of less bioavailable compounds, including more saturated and higher molecular weight SOM. It is possible that fast depletion of labile SOM by live G. sulfurreducens cells favored utilization of less bioavailable molecules (such as those with more aromatic structures) by the originally dormant species in native microbial community, suggesting an active role of live Fe(III)-reducing bacteria in affecting SOM transformation. In addition, fast assimilation of microbial related carbon, such as aromatic proteins and microbial byproducts, into SOM pools was also observed. Overall, our results suggest that addition of Fe(III)-reducing bacteria to a native soil can enhance Fe(III) reduction and accelerate the turnover of SOM through various mechanisms. The study provides new insights into coupled Fe(III) reduction and SOM transformation, as well as the “priming effect” of SOM using microbial cells as substrate.

54 ENVIRONMENTAL SCIENCES↗

The effects of Ti content and quenching on phase transformations, microstructures, and mechanical properties in uranium-titanium alloys

In this work, the effect of Ti content on phase transformations, microstructures, and mechanical properties of U-Ti alloys are described for alloys containing 0.3 wt.% to 2.0 wt.%Ti. Rapid cooling is required to overcome diffusional decomposition of γ-phase and facilitate diffusionless transformation to supersaturated variants of α-phase. Critical cooling rate increases with increasing Ti content, opposite to the trend observed in U-Mo and U-Nb alloys. This difference occurs because the martensite transformation temperatures in these relatively dilute U-Ti alloys are above the knee of the C-curve for diffusional decomposition, unlike those in the more concentrated U-Mo and U-Nb alloys. In these U-Ti alloys critical cooling rate depends on the amount of undercooling required to reach M s , which increases with increasing Ti content, and the time for diffusional decomposition to occur just above M s , which decreases with increasing Ti content. The net result is that higher cooling rates are required as Ti content increases. Full quenching results in diffusionless transformation of γ-phase to supersaturated variants of α-phase. Very dilute alloys transform via a γ → β → α m sequence of massive transformations. Martensitic γ → α' a transformation begins at ~0.4%Ti, and 100% α' a microstructures are obtained from ~0.65% to ~1.4% Ti. A transition to banded α'b martensite occurs at ~1.5%Ti. Evidence suggests that the α' a to α' b transition may occur when the cubic γ-phase first transforms to tetragonal γ°, which in turn transforms to orthorhombic α' b via the sequence γ → γ° → α' b . Fully quenched alloys exhibit moderate strengths and ductilities, and their supersaturation with Ti makes them amenable to subsequent age hardening. Subcritical quenching typically results in two-phase microstructures with lower ductilities and near-zero Ti-supersaturation, eliminating the possibility of subsequent age hardening.

36 MATERIALS SCIENCE↗