河野 翔也 (カワノ ショウヤ)

KAWANO Shoya

写真a

職名

助教

研究室住所

福岡県北九州市戸畑区仙水町1-1

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  • 九州工業大学 -  博士(工学)  2020年03月

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  • 2020年04月
    -
    継続中

    九州工業大学   大学院工学研究院   電気電子工学研究系   助教  

 

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  • Structural stability and electronic property evaluations for different Bi<inf>2</inf>Te<inf>3</inf> (0 0 1) termination surfaces

    Morimoto M., Kawano S., Miyazaki K., Iikubo S.

    Applied Surface Science    525   2020年09月  [査読有り]

     概要を見る

    © 2020 Elsevier B.V. For thermoelectric materials, the figure of merit depends on the nanostructure, morphology, element doping, and the structure of the interface with other materials. Control of this interface is important in relation to a wide range of thermoelectric material designs such as in organic–inorganic hybrid compounds. Therefore, we evaluated the ease of forming various Bi2Te3 (0 0 1) termination surfaces using formation energy and calculation of phonon dispersion after structure optimization; TeI-1 and TeII terminations exhibited static and dynamic stabilities within various termination structures. In density-of-state and charge-distribution calculations, the TeII termination form exhibited distinctive electronic states around the Fermi energy that originated from the exposed Te atoms; therefore, it is suggested that efficient carrier transfer shall occur at the interface between a TeII surface and another material.

    DOI Scopus

  • Role of substituted atoms in stacking fault formation in long-period stacking ordered system

    Kawano S., Iikubo S., Ohtani H.

    Computational Materials Science    171   2020年01月  [査読有り]

     概要を見る

    © 2019 Elsevier B.V. To study the formation mechanism of the long-period stacking ordered (LPSO) structures, the reaction pathways of solid–solid transformations from a hexagonal close-packed (HCP) structure to LPSO structures in Mg-Y-Zn alloys were calculated using the generalized solid-state nudged elastic band method. The energy increases along the transition from HCP to 18R, and the peak positions represent the activation energy for the transition. Y substitution hardly changes the activation energy but makes the 18R-type LPSO structure more stable than HCP. In contrast, Zn or Y + Zn substitution results in higher activation energy and makes the 18R-type LPSO structure less stable than HCP. The calculated results for 14H and 24R LPSO structures also show similar activation energy and LPSO stability to the HCP-18R transition. Therefore, Y substitution plays an important role in stabilizing the stacking faults in LPSO systems. For the microscopic mechanism, the volume dependence of the total energy in pure FCC and HCP Y were examined, and the result suggests that FCC-Y is stable than HCP-Y under pressure. Therefore, the effect of substitution of Y in HCP Mg can be explained by the characteristics of Y under the chemical pressure exerted by the small size of Mg lattice.

    DOI Scopus

  • First-Principles Study of Chemical Driving Force for Face Centered Cubic to Hexagonal Close Packed Martensitic Transformation in Hydrogen-Charged Iron

    Kuroki Y., Kawano S., Iikubo S., Ohtani H., Koyama M., Tsuzaki K.

    Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science    50 ( 7 ) 3019 - 3023   2019年07月  [査読有り]

     概要を見る

    © 2019, The Minerals, Metals & Materials Society and ASM International. This study uses first-principles calculations to investigate the effect of hydrogen on the chemical driving force of the transformation of iron from the face centered cubic (FCC) to hexagonal close packed (HCP) phase. The minimum energy path from FCC to HCP phases shows that FCC becomes stable with increasing hydrogen content. Furthermore, the energy difference between the FCC and HCP phases is observed to be smaller in Fe2H than in Fe throughout the temperature region. These results clearly explain the observed anomalous suppression of the martensitic transformation in the hydrogen-charged steel.

    DOI Scopus

  • Experimental and Theoretical Elucidation of Electrochemical CO <inf>2</inf> Reduction on an Electrodeposited Cu <inf>3</inf> Sn Alloy

    Morimoto M., Takatsuji Y., Iikubo S., Kawano S., Sakakura T., Haruyama T.

    Journal of Physical Chemistry C      2019年01月  [査読有り]

     概要を見る

    © 2019 American Chemical Society. The reaction selectivity of an electrode catalyst can be modulated by regulating its crystal structure, and the modified electrode may show different CO 2 reduction selectivity from that of its constituent metal. In this study, we investigated the mechanisms of the electrochemical CO 2 reduction on an electrodeposited Cu 3 Sn alloy by experimental and theoretical analyses. The electrodeposited Cu 3 Sn alloy electrode showed selectivity for CO production at all the applied potentials, and HCOOH production increased with an increase in the applied potential. In particular, hydrocarbon generation was well suppressed on Cu 3 Sn(002). To understand this selectivity change in electrochemical CO 2 reduction, we conducted density functional theory calculations for the reaction on the Cu 3 Sn(002) surface. According to the theoretical analysis, the Cu sites in Cu 3 Sn(002) contributed more to the stabilization of H, COOH, and CO∗ as compared with the Sn sites. Furthermore, the results indicated that Cu 3 Sn(002) decreased the surface coverage of reaction intermediates such as H, COOH, and CO. We believe that these effects promoted CO∗ desorption while suppressing H 2 generation, CO∗ protonation, and C-C bond formation. The results also suggested that the surface Sn concentration significantly affected the reaction selectivity for HCOOH production from CO 2 .

    DOI Scopus

  • Key factor for the transformation from Hcp to 18R-type long-period stacking ordered structure in Mg alloys

    Matsushita M., Nagata T., Bednarcik J., Nishiyama N., Kawano S., Iikubo S., Kubota Y., Morishita R., Irifune T., Yamasaki M., Kawamura Y., Enoki M., Ohtani H.

    Materials Transactions    60 ( 2 ) 237 - 245   2019年01月  [査読有り]

     概要を見る

    ©2018 The Japan Institute of Metals and Materials. Cast Mg 85 Y 9 Zn 6 has an 18R-type LPSO structure. However, Mg 85 Y 9 Zn 6 recovered after being subjected to a loading pressure of 7 GPa at 973 K shows a fine dual-phase structure composed of a face-centered cubic (fcc) structure showing a superlattice (D0 3 ), as well as a hexagonal close-packed structure (hcp:2H). The D0 3 /hcp structure transformed to 18R-type LPSO during heating at ambient pressure. In this research, the transformation process from the D0 3 /hcp structure to 18R-type LPSO structure was discussed by means of in situ XRD and first-principles calculation. At first, lattice volume of 2H increased with an increase in the temperature, because of the Zn and Y emitted from the D0 3 phase into the 2H lattice. After the volume expansion of 2H lattice, the structure collapsed due to insert of random stacking faults (SFs). Then, a formation of 18R-type LPSO structure occurred. Based on a first-principles calculation for pure Mg, volume expansion of the 2H lattice causes the transformation to an 18R structure. Furthermore, the results of free energy calculations for the hcp and fcc structures in the MgYZn ternary system show that the segregation of Y and Zn atoms on SFs occurs by the Suzuki effect. These segregated Y and Zn atoms in SF layers, which have a local fcc structure, create a synergy between the stacking and chemical modulations. Present result insists that the volume increase of 2H lattice takes place first, and then the transformation from the hcp structure to 18R stacking occurs. [doi:10.2320/matertrans.M2018213]

    DOI Scopus

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