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Kim, D. S.

Publications and source records attributed to Kim, D. S..

14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr

Here, phonon densities of states (DOSs) of body-centered cubic chromium were measured by time-of-flight inelastic neutron scattering at temperatures up to 1493 K. Density functional theory calculations with both quasiharmonic (QH) and anharmonic (AH) methods were performed at temperatures above the Néel temperature. Features in the phonon DOSs decrease in energy (soften) substantially with temperature. A Born–von Kármán analysis using fits to the experimental DOSs reveals a softening of almost 17% of the high-transverse phonon branch between 330 and 1493 K. The low-transverse branch changes by approximately half this amount. The AH calculations capture the observed behavior of the two transverse phonon branches, but the QH calculations give some inverted trends. Vibrational entropies from phonons and electrons are obtained, and their sum is in excellent agreement with the entropy of chromium obtained by calorimetry, indicating that above 330 K, no explicit temperature-dependent magnetic contributions are necessary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations

Inelastic neutron scattering measurements were performed with a time-of-flight chopper spectrometer to observe phonons in all parts of the Brillouin zone of a single crystal of cuprite Cu 2 O. We reduced the experimental data to phonon dispersions in the high-symmetry directions, and changes between 10 and 300 K are reported. In this paper, we show ab initio quasiharmonic (QH) and anharmonic (AH) calculations of phonon dispersions. We performed all AH calculations with a temperature-dependent effective potential method. Both QH and AH calculations account for the small negative thermal expansion of cuprite at low temperatures. However, the measured temperature-dependent phonon behavior was predicted more accurately with the AH calculations than the QH ones. Nevertheless, at 300 K, the cubic AH used in this paper did not entirely account for the experimental phonon dispersions in cuprite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Evaluation of Material Balance Approaches for Hanford Direct-Feed Low Activity Waste Processing - 20022

The Hanford Site has accumulated millions of gallons of tank waste from reprocessing spent fuel to recover plutonium, uranium, cesium, and strontium. The supernatant from the accumulated tank waste will be treated using a Direct Feed Low-Activity Waste approach. The supernatant will be treated to remove solids and cesium in the Tank-Side Cesium Removal process in the Hanford tank farm, then vitrified in a semi-batch process in the Hanford Waste Treatment and Immobilization Plant (WTP). Currently, each batch of feed is sampled at three locations prior to being fed to the melter: the feed qualification tank in the Hanford tank farm as well as the concentrate receipt vessel (CRV) and melter feed preparation vessel (MFPV) in the WTP. The feed qualification sample is taken from a large batch of accumulated feed, only two to three samples are expected each year. Approximately 275 samples from the CRVs and 1100 samples from the MFPV are expected each year. An evaluation was performed to determine if a material balance based on the feed qualification sample could replace most of the sampling in the CRVs and MFPVs. The evaluation consisted of three elements: (1) determination of the practicality of using a material balance to estimate the stream composition of the CRV and MFPV contents, (2) evaluation of whether the material balance could be automated using the existing process control system, and (3) determination of the uncertainty in glass composition using the material balance approach. It is assumed that periodic sampling at the CRV and MFPV would be performed periodically to re-baseline the material balance, evaluations are in progress to determine the frequency of this periodic sampling. Process sample locations downstream of the melter were reviewed as well, but the partitioning of semi-volatile species in the melter was determined to preclude extending the material balance approach past the melter. It was determined that replacement of the CRV sample location was feasible and did not increase process uncertainty or significantly impact waste loading. Replacement of the MFPV sample was also determined to be feasible, but that measurement of the glass former chemical addition may be needed prior to addition of these chemicals to the MFPV. This measurement could be performed by an in situ laser-induced breakdown spectroscopy (LIBS) system. Limited tests were performed to evaluate LIBS for direct measurements of the low-activity waste melter feed. The use of a material balance would eliminate over 1200 samples each year if only 10% of the CRV and MFPV batches are sampled and could likely allow the WTP laboratory to operate on days only versus 24/7 operation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Robust and High-Waste Loaded Glass Formulations for Hanford Low-Activity Waste - 19050

The Hanford Low-Activity Waste (LAW) vitrification facility will receive LAW batches with abruptly changing compositions that span relatively broad ranges. In particular, the concentration ratios of sodium-to-sulfate, -chloride, -chromate, -phosphate, -potassium, and -aluminate create challenges in glass formulation. Glass compositions that simultaneously satisfy several processability, product quality, and composition constraints with sufficient confidence must be formulated for each LAW batch in near-realtime to enable desired throughput. A method for developing glass compositions while maximizing the waste loading and the process robustness was developed. This method compiled the glass composition-property data collected over nearly two decades, primarily by Pacific Northwest National Laboratory, The Catholic University of America, and Savannah River National Laboratory, in support of both the Hanford Tank Waste Treatment and Immobilization Plant project and the U.S. Department of Energy Office of River Protection Enhanced Waste Glass project. These data were used to develop models that link the melter feed composition to the resulting glass properties. Mathematical constructs were developed to optimize glass compositions for each waste batch in real-time that will simultaneously satisfy processability, product quality, and composition constraints with sufficient statistical confidence. Property prediction and various process uncertainties were reflected in the formulation. The formulation approach directly lends itself to adjustment of glass formulation to achieve program goals. This presentation will summarize the formulation approach and supporting data. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Impacts of Process and Prediction Uncertainties on Projected Hanford Waste Glass Amount

Analyses were performed to evaluate the impacts of using the advanced glass models, constraints, and uncertainty descriptions on projected Hanford glass mass. The maximum allowable waste oxide loading (WOL) was estimated for waste compositions while simultaneously satisfying all applicable glass property and composition constraints with sufficient confidence. Different components of prediction and composition/process uncertainties were systematically included in the calculations to evaluate their impacts on glass mass. The analyses estimated the production of 23,360 MT of immobilized high-level waste (IHLW) glass when no uncertainties were taken into account. Accounting for prediction and composition/process uncertainties resulted in 5.01 relative percent increase in estimated glass mass of 24,531 MT. Roughly equal impacts were found for prediction uncertainties (2.58 RPD) and composition/process uncertainties (2.43 RPD). The immobilized low-activity waste (ILAW) mass was predicted to be 282,350 MT without uncertainty and with waste loading “line” rules in place. Accounting for prediction and composition/process uncertainties resulted in only 0.08 relative percent increase in estimated glass mass of 282,562 MT. Without application of line rules the glass mass decreases by 10.6 relative percent (252,490 MT) for the case with no uncertainties. Addition of prediction uncertainties increases glass mass by 1.32 relative percent and the addition of composition/process uncertainties increase glass mass by an additional 7.73 relative percent (9.06 relative percent increase combined). The glass mass estimate without line rules (275,359 MT) was 2.55 relative percent lower than that with the line rules (282,562 MT), after accounting for all applicable uncertainties.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon

Significance Silicon has a peculiar negative thermal expansion at low temperature. This behavior has been understood with a “quasiharmonic” theory where low-energy phonons decrease in frequency with volume contraction. We report inelastic neutron scattering measurements of phonon dispersions over a wide range of temperatures. These measurements cast doubt upon quasiharmonic theory, which predicts the wrong sign for most phonon shifts with temperature. Fully anharmonic ab initio calculations correctly predict the phonon shifts and thermal expansion. Crystal structure, anharmonicity, and nuclear quantum effects all play important roles in the thermal expansion of silicon, and a simple mechanical explanation is inappropriate. The quantum effect of nuclear vibrations is also expected to be important for thermophysical properties of many materials.

42 ENGINEERING↗
DOE OSTI2018

Impacts of Process and Prediction Uncertainties on Projected Hanford Waste Glass Amount

Analyses were performed to evaluate the impacts of using the advanced glass models, constraints (Vienna et al. 2016), and uncertainty descriptions on projected Hanford glass mass. The maximum allowable waste oxide loading (WOL) was estimated for waste compositions while simultaneously satisfying all applicable glass property and composition constraints with sufficient confidence. Different components of prediction and composition/process uncertainties were systematically included in the calculations to evaluate their impacts on glass mass. The analyses estimated the production of 23,360 MT of immobilized high-level waste (IHLW) glass when no uncertainties were taken into account. Accounting for prediction and composition/process uncertainties resulted in 5.01 relative percent increase in estimated glass mass of 24,531 MT. Roughly equal impacts were found for prediction uncertainties (2.58 RPD) and composition/process uncertainties (2.43 RPD). The immobilized low-activity waste (ILAW) mass was predicted to be 282,350 MT without uncertainty and with waste loading “line” rules in place. Accounting for prediction and composition/process uncertainties resulted in only 0.08 relative percent increase in estimated glass mass of 282,562 MT. Without application of line rules the glass mass decreases by 10.6 relative percent (252,490 MT) for the case with no uncertainties. Addition of prediction uncertainties increases glass mass by 1.32 relative percent and the addition of composition/process uncertainties increase glass mass by an additional 7.73 relative percent (9.06 relative percent increase combined). The glass mass estimate without line rules (275,359 MT) was 2.55 relative percent lower than that with the line rules (282,562 MT), after accounting for all applicable uncertainties

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Office of River Protection Advanced Low-Activity Waste Glass Research and Development Plan

The U.S. Department of Energy Office of River Protection (ORP) has initiated and leads an integrated Advanced Waste Glass (AWG) program to increase the loading of Hanford tank wastes in glass while meeting melter lifetime expectancies and process, regulatory, and product performance requirements. The integrated ORP program is focused on providing a technical, science-based foundation for making key decisions regarding the successful operation of the Hanford Tank Waste Treatment and Immobilization Plant (WTP) facilities in the context of an optimized River Protection Project (RPP) flowsheet. The fundamental data stemming from this program will support development of advanced glass formulations, key product performance and process control models, and tactical processing strategies to ensure safe and successful operations for both the low-activity waste (LAW) and high-level waste vitrification facilities. These activities will be conducted with the objective of improving the overall RPP mission by enhancing flexibility and reducing cost and schedule.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile TiO 2

Although the rutile structure of TiO 2 is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a structural collapse at temperatures well below 1000 K. In this paper, inelastic neutron scattering was used to measure the temperature dependence of the phonon density of states (DOS) of rutile TiO 2 from 300 to 1373 K. Surprisingly, these anomalous acoustic phonons were found to increase in frequency with temperature. First-principles calculations showed that with lattice expansion, the potentials for the anomalous acoustic phonons transform from quadratic to quartic, stabilizing the rutile phase at high temperatures. In these modes, the vibrational displacements of adjacent Ti and O atoms cause variations in hybridization of 3d electrons of Ti and 2p electrons of O atoms. Finally, with thermal expansion, the energy variation in this “phonon-tracked hybridization” flattens the bottom of the interatomic potential well between Ti and O atoms, and induces a quarticity in the phonon potential.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phonon anharmonicity in silicon from 100 to 1500 K

Inelastic neutron scattering was performed on silicon powder to measure the phonon density of states (DOS) from 100 to 1500 K. The mean fractional energy shifts with temperature of the modes were $\langle$Δε i /ε i ΔT$\rangle$=₋0.07, giving a mean isobaric Grüneisen parameter of +6.95±0.67, which is significantly different from the isothermal parameter of +0.98. These large effects are beyond the predictions from quasiharmonic models using density functional theory or experimental data, demonstrating large effects from phonon anharmonicity. At 1500 K the anharmonicity contributes 0.15k B /atom to the vibrational entropy, compared to 0.03k B /atom from quasiharmonicity. Lastly, excellent agreement was found between the entropy from phonon DOS measurements and the reference NIST-JANAF thermodynamic entropy from calorimetric measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Spin-filtering effect of thin Al{sub 2}O{sub 3} barrier on tunneling magnetoresistance

Tunneling magnetoresistance (TMR) dependence on the Al{sub 2}O{sub 3} barrier thickness was investigated for CoFe/Al{sub 2}O{sub 3}/CoFe magnetic tunnel junctions (MTJs). MTJs with very thin Al{sub 2}O{sub 3} layers were grown by inserting an amorphous FeZr buffer layer whose role is only to reduce the roughness of bottom electrode. The TMR decreased as the thickness of the Al{sub 2}O{sub 3} layer was reduced. The results are analyzed with the dependence of the spin-filtering effect on the Al{sub 2}O{sub 3} thickness. It was found that a simple model of separating sp- and d-like electrons does not work, and it may suggest that the tunneling electrons are in rather hybridized state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effect of antiferromagnetic layer thickness on exchange bias, training effect, and magnetotransport properties in ferromagnetic/antiferromagnetic antidot arrays

The effect of antiferromagnetic (AFM) layer on exchange bias (EB), training effect, and magnetotransport properties in ferromagnetic (FM) /AFM nanoscale antidot arrays and sheet films Ag(10 nm)/Co(8 nm)/NiO(t{sub NiO})/Ag(5 nm) at 10 K is studied. The AFM layer thickness dependence of the EB field shows a peak at t{sub NiO} = 2 nm that is explained by using the random field model. The misalignment of magnetic moments in the three-dimensional antidot arrays causes smaller decrease of EB field compared with that in the sheet films for training effect. The anomalous magnetotransport properties, in particular positive magnetoresistance (MR) for antidot arrays but negative MR for sheet films are found. The training effect and magnetotransport properties are strongly affected by the three-dimensional spin-alignment effects in the antidot arrays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

An efficient multilevel optimization method for engineering design

An efficient multilevel deisgn optimization technique is presented. The proposed method is based on the concept of providing linearized information between the system level and subsystem level optimization tasks. The advantages of the method are that it does not require optimum sensitivities, nonlinear equality constraints are not needed, and the method is relatively easy to use. The disadvantage is that the coupling between subsystems is not dealt with in a precise mathematical manner.

Vanderplaats, G. N.↗