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Wood, M. A.

Publications and source records attributed to Wood, M. A..

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect to rotations and permutations. Existing methodologies yield sets of symmetrized functions that are over-complete. These methodologies thus require an additional numerical procedure, such as singular value decomposition (SVD), to eliminate redundant functions. In this work, it is shown that analytical linear relationships for subsets of cluster functions may be derived using recursion and permutation properties of generalized Wigner symbols. From these relationships, subsets (blocks) of cluster functions can be selected such that, within each block, functions are guaranteed to be linearly independent. It is conjectured that this block-wise independent set of permutation-adapted rotation and permutation invariant (PA-RPI) functions forms a complete, independent basis for ACE. Along with the first analytical proofs of block-wise linear dependence of ACE cluster functions and other theoretical arguments, numerical results are offered to demonstrate this. The utility of the method is demonstrated in the development of an ACE interatomic potential for tantalum. Using the new basis functions in combination with Bayesian compressive sensing sparse regression, some high degree descriptors are observed to persist and help achieve high-accuracy models.

Angular momentum↗
DOE OSTI2023

Dynamic formation of preferentially lattice oriented, self trapped hydrogen clusters

Abstract A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after implanting low-energy hydrogen into tungsten at high fluxes and temperatures. The platelets formed along low miller index orientations and neighboring tetrahedral and octahedral sites and could grow to over 50 atoms in size. High temperatures above 600 K and high hydrogen concentrations were needed to observe significant platelet formation. A critical platelet size of six hydrogen atoms was needed for long term stability. Platelets smaller than this were found to be thermally unstable within a few nanoseconds. To verify these observations, characteristic platelets from the MD simulations were simulated using large-scale DFT. DFT corroborated the MD results in that large platelets were also found to be dynamically stable for five or more hydrogen atoms. The LDOS from the DFT simulated platelets indicated that hydrogen atoms, particularly at the periphery of the platelet, were found to be at least as stable as hydrogen atoms in bulk tungsten. In addition, electrons were found to be localized around hydrogen atoms in the platelet itself and that hydrogen atoms up to 4.2 Å away within the platelet were found to share charge suggesting that the hydrogen atoms are interacting across longer distances than previously suggested. These results reveal a self-clustering mechanisms for hydrogen within tungsten in the absence of radiation induced or microstructural defects that could be a precursor to blistering and potentially explain the experimentally observed high hydrogen retention particularly in the near surface region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exploring model complexity in machine learned potentials for simulated properties

Abstract Machine learning (ML) enables the development of interatomic potentials with the accuracy of first principles methods while retaining the speed and parallel efficiency of empirical potentials. While ML potentials traditionally use atom-centered descriptors as inputs, different models such as linear regression and neural networks map descriptors to atomic energies and forces. This begs the question: what is the improvement in accuracy due to model complexity irrespective of descriptors? We curate three datasets to investigate this question in terms of ab initio energy and force errors: (1) solid and liquid silicon, (2) gallium nitride, and (3) the superionic conductor Li $$_{10}$$ 10 Ge(PS $$_{6}$$ 6 ) $$_{2}$$ 2 (LGPS). We further investigate how these errors affect simulated properties and verify if the improvement in fitting errors corresponds to measurable improvement in property prediction. By assessing different models, we observe correlations between fitting quantity (e.g. atomic force) error and simulated property error with respect to ab initio values. Graphical abstract

Rohskopf, A. (ORCID:0000000227128296)↗
DOE OSTI2023

Machine learned interatomic potential for dispersion strengthened plasma facing components

Tungsten (W) is a material of choice for the divertor material due to its high melting temperature, thermal conductivity, and sputtering threshold. However, W has a very high brittle-to-ductile transition temperature, and at fusion reactor temperatures (≥1000 K), it may undergo recrystallization and grain growth. Dispersion-strengthening W with zirconium carbide (ZrC) can improve ductility and limit grain growth, but much of the effects of the dispersoids on microstructural evolution and thermomechanical properties at high temperatures are still unknown. We present a machine learned Spectral Neighbor Analysis Potential for W–ZrC that can now be used to study these materials. In order to construct a potential suitable for large-scale atomistic simulations at fusion reactor temperatures, it is necessary to train on ab initio data generated for a diverse set of structures, chemical environments, and temperatures. Further accuracy and stability tests of the potential were achieved using objective functions for both material properties and high temperature stability. Additionally, validation of lattice parameters, surface energies, bulk moduli, and thermal expansion is confirmed on the optimized potential. Tensile tests of W/ZrC bicrystals show that although the W(110)–ZrC(111) C-terminated bicrystal has the highest ultimate tensile strength (UTS) at room temperature, observed strength decreases with increasing temperature. At 2500 K, the terminating C layer diffuses into the W, resulting in a weaker W–Zr interface. Meanwhile, the W(110)–ZrC(111) Zr-terminated bicrystal has the highest UTS at 2500 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Suppression of Helium Bubble Nucleation in Beryllium Exposed Tungsten Surfaces.

One of the most severe obstacles to increasing the longevity of tungsten-based plasma facing components, such as divertor tiles, is the surface deterioration driven by sub-surface helium bubble formation and rupture. Supported by experimental observations at PISCES, this work uses molecular dynamics simulations to identify the microscopic mechanisms underlying suppression of helium bubble formation by the introduction of plasma-borne beryllium. Simulations of the initial surface material (crystalline W), early-time Be exposure (amorphous W-Be) and final WBe 2 intermetallic surfaces were used to highlight the effect of Be. Significant differences in He retention, depth distribution and cluster size were observed in the cases with beryllium present. Helium resided much closer to the surface in the Be cases with nearly 80% of the total helium inventory located within the first 2 nm. Moreover, coarsening of the He depth profile due to bubble formation is suppressed due to a one-hundred fold decrease in He mobility in WBe2, relative to crystalline W. This is further evidenced by the drastic reduction in He cluster sizes even when it was observed that both the amorphous W-Be and WBe 2 intermetallic phases retain nearly twice as much He during cumulative implantation studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Multiscale modeling of shock wave localization in porous energetic material

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large-scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (< 6 GPa), atomistic simulations of pore collapse are used here to define a strain-rate-dependent strength model. Comparing these simulation methods allows us to impose physically reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock waves interacting with pores as a function of this viscoplastic material response. Finally, we find that the pore collapse behavior of weak shocks is characteristically different than that of strong shocks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2010

The Kepler Light Curve of V344 LYR: Constraining the Thermal-Viscous Limit Cycle Instability

We present time dependent modeling based on the accretion disk limit cycle model for a 90 d light curve of the short period SU UMa-type dwarf nova V344 Lyr taken by Kepler. The unprecedented precision and cadence (1 minute) far surpass that generally available for long term light curves. The data encompass a super outburst, preceded by three normal (i.e., short) outbursts and followed by two normal outbursts. The main decay of the super outburst is nearly perfectly exponential, decaying at a rate approx.12 d/mag, while the much more rapid decays of the normal outbursts exhibit a faster-than-exponential shape. We show that the standard limit cycle model can account for the light curve, without the need for either the thermal-tidal instability or enhanced mass transfer.

Cannizzo, J. K.↗
NASA NTRS1995

Magnetic field evolution in white dwarfs: The hall effect and complexity of the field

We calculate the evolution of the magnetic fields in white dwarfs, taking into account the Hall effect. Because this effect depends nonlinearly upon the magnetic field strength B, the time dependences of the various multipole field components are coupled. The evolution of the field is thus significantly more complicated than has been indicated by previous investigations. Our calculations employ recent white dwarf evolutionary sequences computed for stars with masses 0.4, 0.6, 0.8, and 1.0 solar mass. We show that in the presence of a strong (up to approximately 10(exp 9) G) internal toroidal magnetic field; the evolution of even the lowest order poloidal modes can be substantially changed by the Hall effect. As an example, we compute the evolution of an initially weak quadrupole component, which we take arbitrarily to be approximately 0.1%-1% of the strength of a dominant dipole field. We find that coupling provided by the Hall effect can produce growth of the ratio of the quadrupole to the dipole component of the surface value of the magnetic field strength by more than a factor of 10 over the 10(exp 9) to 10(exp 10) year cooling lifetime of the white dwarf. Some consequences of these results for the process of magnetic-field evolution in white dwarfs are briefly discussed.

Muslimov, A. G.↗
NASA NTRS1992

Whole Earth Telescope observations of V471 Tauri - The nature of the white dwarf variations

Time-series photometric observations of the binary star V471 Tauri were conducted using the Whole Earth Telescope observing network. The purpose was to determine the mechanism responsible for causing the 555 and 277 s periodic luminosity variations exhibited by the white dwarf in this binary. Previous observers have proposed that either g-mode pulsations or rotation of an accreting magnetic white dwarf could cause the variations, but were unable to decide which was the correct model. The present observations have answered this question. Learning the cause of the white dwarf variations has been possible because of the discovery of a periodic signal at 562 s in the Johnson U-band flux of the binary. By identifying this signal as reprocessed radiation and using its phase to infer the phase of the shorter wavelength radiation which produces it, made it possible to compare the phase of the 555 s U-band variations to the phase of the X-ray variations. It was found that U-band maximum coincides with X-ray minimum. From this result it was concluded that the magnetic rotator model accurately describes the variations observed, but that models involving g-mode pulsations do not.

Clemens, J. C.↗
NASA NTRS1992

Constraints on the age and evolution of the Galaxy from the white dwarf luminosity function

The white dwarf disk luminosity function is explored using observational results of Liebert et al. (1988, 1989) as a template for comparison, and the cooling curves of Wood (1990, 1991) as the input basis functions for the integration. The star formation rate over the history of the Galaxy is found to be constant to within an order of magnitude, and the disk age lies in the range 6-13.5 Gyr, where roughly 40 percent of the uncertainty is due to the observational uncertainties. Using the best current estimates as inputs to the integration, the disk ages range from 7.5 to 11 Gyr, i.e., they are substantially younger than most estimates for the halo globular clusters but in reasonable agreement with those for the disk globular clusters and open clusters. The ages of these differing populations, taken together, are consistent with the pressure-supported collapse models of early spiral Galactic evolution.

Wood, M. A.↗
NASA NTRS1991

Asteroseismology of the DOV star PG 1159 - 035 with the Whole Earth Telescope

Results are reported from 264.1 hr of nearly continuous time-series photometry on the pulsating prewhite dwarf star (DPV) PG 1159 - 035. The power spectrum of the data set is completely resolved into 125 individual frequencies; 101 of them are identified with specific quantized pulsation modes, and the rest are completely consistent with such modal assignment. It is argued that the luminosity variations are certainly the result of g-mode pulsations. Although the amplitudes of some of the peaks exhibit significant variations on the time scales of a year or so, the underlying frequency structure of the pulsations is stable over much longer intervals. The existing linear theory is invoked to determine, or strongly constrain, many of the fundamental physical parameters describing this star. Its mass is found to be 0.586 solar mass, is rotation period 1.38 days, its magnetic field less than 6000 G, its pulsation and rotation axes to be aligned, and its outer layers to be compositionally stratified.

Winget, D. E.↗
NASA NTRS1990

The white dwarf luminosity function - A possible probe of the galactic halo

The dynamically inferred dark halo mass density, amounting to above 0.01 solar masses/cu pc at the sun's Galactocentric radius, can be composed of faint white dwarfs provided that the halo formed in a sufficiently early burst of star formation. The model is constrained by the observed disk white dwarf luminosity function which falls off below log (L/solar L) = -4.4, due to the onset of star formation in the disk. By using a narrow range for the initial mass function and an exponentially decaying halo star formation rate with an e-folding time equal to the free-fall time, all the halo dark matter is allowed to be in cool white dwarfs which lie beyond the falloff in the disk luminosity function. Although it is unlikely that all the dark matter is in these dim white dwarfs, a definite signature in the low-luminosity end of the white dwarf luminosity function is predicted even if they comprise only 1 percent of the dark matter. Current CCD surveys should answer the question of the existence of this population within the next few years.

Tamanaha, Christopher M.↗
NASA NTRS1990

Whole earth telescope observations of the white dwarf G29-38 - Phase variations of the 615 second period

An extensive set of high-speed photometric observations obtained with the Whole Earth Telescope network is used to show that the complex light curve of the ZZ Zeti (DAV) star G29-38 is dominated by a single, constant amplitude period of 615 s during the time span of these observations. The pulse arrival times for this period exhibit a systematic variation in phase readily explained by light-travel time effects produced by reflex orbital motion about an unseen companion. The best-fit model to the observations indicates a highly eccentric orbit, a period of 109 + or - 13 days and a minimum mass of 0.5 solar mass for the companion.

Winget, D. E.↗
NASA NTRS1990

White dwarf stars and the age of the Galactic disk

The history of the Galaxy is written in its oldest stars, the white dwarf (WD) stars. Significant limits can be placed on both the Galactic age and star formation history. A wide range of input WD model sequences is used to derive the current limits to the age estimates suggested by fitting to the observed falloff in the WD luminosity function. The results suggest that the star formation rate over the history of the Galaxy has been relatively constant, and that the disk age lies in the range 6-12 billion years, depending upon the assumed structure of WD stars, and in particular on the core composition and surface helium layer mass. Using plausible mixed C/O core input models, the estimates for the disk age range from 8-10.5 Gyr, i.e.,sustantially younger than most age estimates for the halo globular clusters. After speculating on the significance of the results, expected observational and theoretical refinements which will further enhance the reliability of the method are discussed.

Wood, M. A.↗
NASA NTRS1989

A variational approach to understanding white dwarf evolution

A variational approach is used to map out the effects that uncertainties in the theoretical model parameters have upon the derived ages near the observed cutoff in the white dwarf luminosity function. Two representative sequences are assessed, simulating a white dwarf with a 50/50 C/O mixture in the core and an outer helium layer and a white dwarf with a C/O convective overshooting profile. The differential effects that the variation of selected model input quantities has on the ages are reported, and it is concluded that internal theoretical uncertainties are small and getting smaller with time, and the results underscore the power of using the observed white dwarf luminosity function for studying the history of star formation in the Galaxy.

Wood, M. A.↗
NASA NTRS1987

The exotic helium variable PG 1346 + 082

The results of an extensive study of the blue object PG 1346 + 082, which is both a photometric and a spectroscopic variable, are presented. The system spans the B magnitude range 13.6-17.2, is brighter than m(pg) of about 14.0 roughly 74 percent of the time, and has a photometric quasi-period of four to five days. The rapid photometric flickering at minimum light is identified as the signature of mass transfer in a binary sytsem, and the He I emission at minimum light as indicating the presence of an accretion disk. The inability to detect high-energy X-rays, the absence of the high-excitation lines of He II in the optical spectrum, and the complete absence of hydrogen in the spectrum show that PG 1346 + 082 is an interacting binary white dwarf system. This identification lends strong support to the interacting twin-degenerate interpretation for AM CVn. The outbursts of the system may be similar in physical origin to dwarf novae outbursts.

Wood, M. A.↗
NASA NTRS1987

PG 1346+082 - An interacting binary white dwarf system

PG 1346+082 is both a photometric and a spectroscopic variable, spanning the B-magnitude range 13.6-17.2. High-speed photometric data reveal rapid flickering in the low-state light curve. The system also shows spectroscopic variations, displaying broad shallow He I absorption lines at maximum light and a weak emission feature at He I (4471 A) at minimum light. Hydrogen lines are conspicuous by their absence. Is is concluded that PG 1346+082 is an interacting binary white dwarf system. Furthermore, because continuum fits to IUE high-state data suggest temperatures consistent with membership in the DB white dwarf instability strip, it is suggested that some of the photometric variations may arise from pulsations.

Wood, M. A.↗