Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline -MgAgSb

Li, X.*; Liu, P.-F.*; Zhao, E.*; Zhang, Z.*; Guide, T.*; Le, M. D.*; Avdeev, M.*; Ikeda, Kazutaka*; Otomo, Toshiya*; Kofu, Maiko; et al.

Nature Communications (Internet), 11(1), p.942_1 - 942_9, 2020/02

https://doi.org/10.1038/s41467-020-14772-5

In high-performance thermoelectric materials, there are two main low thermal conductivity mechanisms: the phonon anharmonic and phonon scattering resulting from the dynamic disorder, which have been successfully revealed by inelastic neutron scattering. Using neutron scattering and ab initio calculations, we report here a mechanism of static local structure distortion combined with phonon-anharmonic-induced ultralow lattice thermal conductivity in -MgAgSb. Since the transverse acoustic phonons are almost fully scattered by the intrinsic distorted rocksalt sublattice in this compound, the heat is mainly transported by the longitudinal acoustic phonons. The ultralow thermal conductivity in -MgAgSb is attributed to its atomic dynamics being altered by the structure distortion, which presents a possible microscopic route to enhance the performance of similar thermoelectric materials.

Comparison of heavy-ion transport simulations; Collision integral with pions and resonances in a box

Ono, Akira*; Xu, J.*; Colonna, M.*; Danielewicz, P.*; Ko, C. M.*; Tsang, M. B.*; Wang, Y,-J.*; Wolter, H.*; Zhang, Y.-X.*; Chen, L.-W.*; et al.

Physical Review C, 100(4), p.044617_1 - 044617_35, 2019/10

https://doi.org/10.1103/PhysRevC.100.044617

International comparison of heavy-ion induced reaction models were discussed in the international conference "Transport2017" held in April 2017. Owing to their importance for safety assessment of heavy-ion accelerators and dosimetry of astronauts, various models to simulate heavy-ion induced reaction models are developed. This study is intended to clarify the difference among them to pinpoint their problems. In the comparison study, 320 protons and neutrons were packed in a 20-fm-large cube to calculate the number and energies of collisions during the time evolution. The author contributed to this study by running calculation using JQMD (JAERI Quantum Molecular Dynamics). This study showed that time step in the calculation is one of the biggest causes of the discrepancies. For example, the calculation by JQMD comprises 1-fm/c time steps, each of which is composed of transport, scattering and decay phases. Therefore a sequence of scattering, and decay followed by another scattering in 1 fm/c cannot be considered. Moreover, in JQMD particles are labeled by sequential numbers and scattering reactions are simulated by the order. Therefore scattering between low ID numbers, that between high ID numbers and that between the first (low ID) pair is overlooked in JQMD. Above indications obtained in this study must be kept in our mind for future JQMD upgrades.

Investigation of the electronic structure and lattice dynamics of the thermoelectric material Na-doped SnSe

Wu, P.*; Zhang, B.*; Peng, K. L.*; Hagiwara, Masayuki*; Ishikawa, Yoshihisa*; Kofu, Maiko; Lee, S. H.*; Kumigashira, Hiroshi*; Hu, C. S.*; Qi, Z. M.*; et al.

Physical Review B, 98(9), p.094305_1 - 094305_7, 2018/09

https://doi.org/10.1103/PhysRevB.98.094305

Using angle-resolved photoemission spectroscopy and inelastic neutron scattering, we have studied how electronic structures and lattice dynamics evolve with temperature in Na-doped SnSe.

Comparison of heavy-ion transport simulations; Collision integral in a box

Zhang, Y.-X.*; Wang, Y,-J.*; Colonna, M.*; Danielewicz, P.*; Ono, Akira*; Tsang, M. B.*; Wolter, H.*; Xu, J.*; Chen, L.-W.*; Cozma, D.*; et al.

Physical Review C, 97(3), p.034625_1 - 034625_20, 2018/03

https://doi.org/10.1103/PhysRevC.97.034625

International comparison of heavy-ion induced reaction models were discussed in the international conference "Transport2017" held in April 2017. Owing to their importance for safety assessment of heavy-ion accelerators and dosimetry of astronauts, various models to simulate heavy-ion induced reaction models are developed. This study is intended to clarify the difference among them to pinpoint their problems. In the comparison study, 320 protons and 320 neutrons were packed in a 20-fm-large cube to calculate the number of particle-particle collisions as well as the energies of collisions during the time evolution. In addition to the calculation, their algorithms were compared. The author contributed to this study by running calculation using JQMD (JAERI Quantum Molecular Dynamics). The results were compared with those calculated by the other 15 codes from over the world. Algorithm comparison showed that JQMD calculates collision probabilities from protons at first and collisions by neutrons are simulated later, which might be unreasonable. On the other hand, it was clarified that the calculation by JQMD agrees with those by the others. Despite the fact that some codes deviate from the average by a factor of 2, JQMD exhibited stable performance.

Hydroformylation of olefins by a rhodium single-atom catalyst with activity comparable to RhCl(PPh)

Lang, R.*; Li, T.*; Matsumura, Daiju; Miao, S.*; Ren, Y.*; Cui, Y.-T.*; Tan, Y.*; Qiao, B.*; Li, L.*; Wang, A.*; et al.

Angewandte Chemie; International Edition, 55(52), p.16054 - 16058, 2016/12

http://doi.org/10.1002/anie.201607885

Development of the evaluation methodology for the material relocation behavior in the core disruptive accident of sodium-cooled fast reactors

Tobita, Yoshiharu; Kamiyama, Kenji; Tagami, Hirotaka; Matsuba, Kenichi; Suzuki, Toru; Isozaki, Mikio; Yamano, Hidemasa; Morita, Koji*; Guo, L.*; Zhang, B.*

Journal of Nuclear Science and Technology, 53(5), p.698 - 706, 2016/05

AA2015-0794.pdf:2.46MB

https://doi.org/10.1080/00223131.2016.1143409

The in-vessel retention (IVR) of core disruptive accident (CDA) is of prime importance in enhancing safety characteristics of sodium-cooled fast reactors (SFRs). In the CDA of SFRs, molten core material relocates to the lower plenum of reactor vessel and may impose significant thermal load on the structures, resulting in the melt through of the reactor vessel. In order to enable the assessment of this relocation process and prove that IVR of core material is the most probable consequence of the CDA in SFRs, a research program to develop the evaluation methodology for the material relocation behavior in the CDA of SFRs has been conducted. This program consists of three developmental studies, namely the development of the analysis method of molten material discharge from the core region, the development of evaluation methodology of molten material penetration into sodium pool, and the development of the simulation tool of debris bed behavior.

Development of assessment method for a self-leveling behavior of debris bed and analyses of experiments

Tagami, Hirotaka; Cheng, S.; Tobita, Yoshiharu; Guo, L.*; Zhang, B.*; Morita, Koji*

Proceedings of 22nd International Conference on Nuclear Engineering (ICONE-22) (DVD-ROM), 8 Pages, 2014/07

https://doi.org/10.1115/ICONE22-30290

The object of this study is to develop new analytical methods to simulate unique phenomena in self-leveling behavior and implement it to SFR safety analysis code. The new methods are developed with assuming that the debris bed behaves as Bingham fluid from this feature. They are categorized into two main parts. The first part is particle interaction models to model the effect of particle-particle collisions. The second part is a large deformation method, which simulates Bingham fluid characteristic of debris bed. An experimental study of self-leveling behavior is analyzed to validate the new methods. The assessment results show that these methods provide a basis to develop analytical methods of self-leveling behavior of debris bed in the safety assessment of SFRs.

Cesium, iodine and tritium in NW Pacific waters; A Comparison of the Fukushima impact with global fallout

Povinec, P. P.*; Aoyama, Michio*; Biddulph, D.*; Breier, R.*; Buesseler, K. O.*; Chang, C. C.*; Golser, R.*; Hou, X. L.*; Jekovsk, M.*; Jull, A. J. T.*; et al.

Biogeosciences, 10(8), p.5481 - 5496, 2013/08

https://doi.org/10.5194/bg-10-5481-2013

Radionuclide impact of the Fukushima Dai-ichi Nuclear Power Plant accident on the distribution of radionuclides in seawater of the NW Pacific Ocean is compared with global fallout from atmospheric tests of nuclear weapons. Surface and water column seawater samples collected during the international expedition in June 2011 were analyzed for Cs, Cs, I and H. The Cs, I and H levels in surface seawater offshore Fukushima varied between 0.002-3.5 Bq/L, 0.01-0.8 Bq/L, and 0.05-0.15 Bq/L, respectively. At the sampling site about 40 km from the coast, where all three radionuclides were analyzed, the Fukushima impact on the levels of these three radionuclides represent an increase above the global fallout background by factors of about 1000, 30 and 3, respectively. The water column data indicate that the transport of Fukushima-derived radionuclides downward to the depth of 300 m has already occurred. The observed Cs levels in surface waters and in the water column are in reasonable agreement with predictions obtained from the Ocean General Circulation Model, which indicates that the radionuclides have been transported from the Fukushima coast eastward. Due to a suitable residence time in the ocean, Fukushima-derived radionuclides will provide useful tracers for isotope oceanography studies on the transport of water masses in the NW Pacific Ocean.

Anisotropic two-dimensional electron gas at the LaAlO/SrTiO (110) interface

Annadi, A.*; Zhang, Q.*; Renshaw Wang, X.*; Tuzla, N.*; Gopinadhan, K.*; L, W. M.*; Roy Barman, A.*; Liu, Z. Q.*; Srivastava, A.*; Saha, S.*; et al.

Nature Communications (Internet), 4, p.1838_1 - 1838_7, 2013/05

https://doi.org/10.1038/ncomms2804

Simulation study about the effect of pressure on purification of HSO and HIx phases in the iodine-sulfur hydrogen production cycle

Wang, L.*; Imai, Yoshiyuki; Tanaka, Nobuyuki; Kasahara, Seiji; Kubo, Shinji; Onuki, Kaoru; Chen, S.*; Zhang, P.*; Xu, J.*

International Journal of Hydrogen Energy, 37(17), p.12967 - 12972, 2012/09

https://doi.org/10.1016/j.ijhydene.2012.05.070

Optimization of purification operation of the Bunsen reaction products, HSO phase and HIx phase, is one of the problems for industrialization of the thermochemical hydrogen production iodine-sulfur process. HI impurity is contained in HSO phase, and HSO impurity is in HIx phase: these impurities should be removed by purification. Effect of pressure on purification of these phases was simulated as an investigation of the operation by a chemical process simulator ESP with a thermodynamic database based on the Mixed Solvent Electrolyte model. The simulation was of the reaction equilibrium and phase equilibrium. As the result of the simulation in the range of 0.2-6 bar, effective removal of impurities and suppression of undesirable side reactions were suggested in the purification of HSO phase at below atmospheric pressure. On the other hand, advantageous pressure in the viewpoint of equilibrium was not found in purification of HIx phase.