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Journal Articles

Dynamic interaction between dislocations and obstacles in BCC iron based on atomic potentials derived using neural networks

Mori, Hideki*; Tsuru, Tomohito; Okumura, Masahiko; Matsunaka, Daisuke*; Shiihara, Yoshinori*; Itakura, Mitsuhiro

Physical Review Materials (Internet), 7(6), p.063605_1 - 063605_8, 2023/06

The introduction of obstacles (e.g., precipitates) for controlling dislocation motion in molecular structures is a prevalent method for designing the mechanical strength of metals. Owing to the nanoscale size of the dislocation core ($$leq$$ 1 nm), atomic modeling is required to investigate the interactions between the dislocation and obstacles. However, conventional empirical potentials are not adequately accurate, in contrast to the calculations based on density functional theory (DFT). Therefore, the atomic-level details of the interactions between the dislocations and obstacles remain unclarified. To this end, this study applied an artificial neural network (ANN) framework to construct an atomic potential by leveraging the high accuracy of DFT. Using the constructed ANN potential, we investigated the dynamic interaction between the $$(a_0/2){110}$$ edge dislocation and obstacles in BCC iron. When the dislocation crossed the void, an ultrasmooth and symmetric half-loop was observed for the bowing-out dislocation. Except for the screw dislocation, the Peierls stress of all the dislocations predicted using the ANN was less than 100 MPa. More importantly, the results confirmed the formation of an Orowan loop in the interaction between a rigid sphere and dislocation. Furthermore, we discovered a phenomenon in which the Orowan loop disintegrated into two small loops during its interaction with the rigid sphere and dislocation.

Journal Articles

Origin of magnetically dead layers in spinel ferrites $$M$$Fe$$_2$$O$$_4$$ grown on Al$$_2$$O$$_3$$; Effects of postdeposition annealing studied by XMCD

Nonaka, Yosuke*; Wakabayashi, Yuki*; Shibata, Goro; Sakamoto, Shoya*; Ikeda, Keisuke*; Chi, Z.*; Wan, Y.*; Suzuki, Masahiro*; Tanaka, Arata*; Tanaka, Masaaki*; et al.

Physical Review Materials (Internet), 7(4), p.044413_1 - 044413_10, 2023/04

 Times Cited Count:0 Percentile:0(Materials Science, Multidisciplinary)

Journal Articles

Weyl-Kondo semimetal behavior in the chiral structure phase of Ce$$_{3}$$Rh$$_{4}$$Sn$$_{13}$$

Iwasa, Kazuaki*; Suyama, Kazuya*; Kawamura, Seiko; Nakajima, Kenji; Raymond, S.*; Steffens, P.*; Yamada, Akira*; Matsuda, Tatsuma*; Aoki, Yuji*; Kawasaki, Ikuto; et al.

Physical Review Materials (Internet), 7(1), p.014201_1 - 014201_11, 2023/01

 Times Cited Count:0 Percentile:0(Materials Science, Multidisciplinary)

Journal Articles

Band gap opening in graphene by hybridization with Au (001) reconstructed surfaces

Terasawa, Tomoo; Matsunaga, Kazuya*; Hayashi, Naoki*; Ito, Takahiro*; Tanaka, Shinichiro*; Yasuda, Satoshi; Asaoka, Hidehito

Physical Review Materials (Internet), 7(1), p.014002_1 - 014002_10, 2023/01

 Times Cited Count:0 Percentile:0(Materials Science, Multidisciplinary)

Au(001) surfaces exhibit a complex reconstructed structure [Hex-Au(001)] comprising a hexagonal surface and square bulk lattices, yielding a quasi-one-dimensional corrugated surface. When graphene was grown on this surface, the periodicity of the corrugated surface was predicted to change the electronic structure of graphene, forming bandgaps and new Dirac points. Furthermore, the graphene-Au interface is promising for bandgap generation and spin injection due to band hybridization. Here, we report the angle-resolved photoemission spectroscopy and density functional calculation of graphene on a Hex-Au(001) surface. The crossing point of the original and replica graphene $$pi$$ bands showed no bandgap, suggesting that the one-dimensional potential was too small to modify the electronic structure. A bandgap of 0.2 eV was observed at the crossing point of the graphene $$pi$$ and Au $$6sp$$ bands, indicating that the bandgap is generated using hybridization of the graphene $$pi$$ and Au $$6sp$$ bands. We discussed the hybridization mechanism and concluded that the R30 configuration between graphene and Au and an isolated electronic structure of Au are essential for effective hybridization between graphene and Au. We anticipate that hybridization between graphene $$pi$$ and Au $$6sp$$ would result in spin injection into graphene.

Journal Articles

Birchite Cd$$_{2}$$Cu$$_{2}$$(PO$$_{4}$$)$$_{2}$$SO$$_{4}$$ $$cdot$$ 5H$$_{2}$$O as a model antiferromagnetic spin-1/2 Heisenberg $${it J}$$$$_{1}$$-$${it J}$$$$_{2}$$ chain

Fujihara, Masayoshi; Jeschke, H. O.*; Morita, Katsuhiro*; Kuwai, Tomohiko*; Koda, Akihiro*; Okabe, Hirotaka*; Matsuo, Akira*; Kindo, Koichi*; Mitsuda, Setsuo*

Physical Review Materials (Internet), 6(11), p.114408_1 - 114408_8, 2022/11

 Times Cited Count:0 Percentile:0(Materials Science, Multidisciplinary)

$${it S}$$ = 1/2 Heisenberg $${it J}$$$$_{1}$$-$${it J}$$$$_{2}$$ chain antiferromagnets have been investigated extensively due to their exotic magnetic states. Here, we report the magnetic behavior of birchite Cd$$_{2}$$Cu$$_{2}$$(PO$$_{4}$$)$$_{2}$$SO$$_{4}$$$$cdot$$5H$$_{2}$$O and its effective spin model. Experimental studies by magnetic susceptibility, magnetization, heat capacity, and $$mu$$SR measurements indicate the absence of long-range order down to 0.4 K. Theoretical studies reveal that birchite is a model compound for the $${it J}$$$$_{1}$$-$${it J}$$$$_{2}$$ antiferromagnetic chain: the intrachain interactions $${it J}$$$$_{1}$$ and $${it J}$$$$_{2}$$ are antiferromagnetic and their magnitude is about 100 times larger than the interchain interactions. The magnitude of $${it J}$$$$_{2}$$ is two to three times larger than that of $${it J}$$$$_{1}$$, thus the spin gap is expected to be only a few percent of that of $${it J}$$$$_{1}$$. The temperature dependence of the specific heat shows a broad peak at about 1 K ($$simeq$$ 0.036 $${it J}$$$$_{1}$$), which suggests the presence of a spin gap.

Journal Articles

Single crystal growth of superconducting UTe$$_2$$ by molten salt flux method

Sakai, Hironori; Opletal, P.; Tokiwa, Yoshifumi; Yamamoto, Etsuji; Tokunaga, Yo; Kambe, Shinsaku; Haga, Yoshinori

Physical Review Materials (Internet), 6(7), p.073401_1 - 073401_10, 2022/07

 Times Cited Count:9 Percentile:90.98(Materials Science, Multidisciplinary)

The molten salt flux method is applied as a new synthetic route for the single crystals of the spin-triplet superconductor UTe$$_2$$. The single crystals under an optimized growth condition with excess uranium exhibit a superconducting transition at $$T_{rm c}=2.1$$ K, which is the highest $$T_{rm c}$$ reported for this compound. The obtained crystals show a remarkably large residual resistivity ratio with respect to the room temperature value and a small residual electronic contribution in specific heat well below $$T_{rm c}$$. These results indicate that the increase of $$T_{rm c}$$ in UTe$$_2$$ can be achieved by reducing the disorder associated with uranium vacancies. The excess uranium in the molten salt acts as a reducing agent, preventing tetravalent uranium from becoming pentavalent and suppressing creation of uranium vacancies. At the same time, the relatively low growth temperature can suppress Te volatilization.

Journal Articles

Bragg edge tomography characterization of additively manufactured 316L steel

Busi, M.*; Polatidis, E.*; Malamud, F.*; Kockelmann, W.*; Morgano, M.*; Kaestner, A.*; Tremsin, A.*; Kalentics, N.*; Log$'e$, R.*; Leinenbach, C.*; et al.

Physical Review Materials (Internet), 6(5), p.053602_1 - 053602_8, 2022/05

 Times Cited Count:3 Percentile:63.89(Materials Science, Multidisciplinary)

Journal Articles

Magnetoelastic anisotropy in Heusler-type Mn$$_{2-delta}$$CoGa$$_{1+delta}$$ films

Kubota, Takahide*; Takano, Daichi*; Kota, Yohei*; Mohanty, S.*; Ito, Keita*; Matsuki, Mitsuhiro*; Hayashida, Masahiro*; Sun, M.*; Takeda, Yukiharu; Saito, Yuji; et al.

Physical Review Materials (Internet), 6(4), p.044405_1 - 044405_12, 2022/04

 Times Cited Count:1 Percentile:29.58(Materials Science, Multidisciplinary)

Journal Articles

Activity enhancement of platinum oxygen-reduction electrocatalysts using ion-beam induced defects

Kimata, Tetsuya*; Kakitani, Kenta*; Yamamoto, Shunya*; Shimoyama, Iwao; Matsumura, Daiju; Iwase, Akihiro*; Mao, W.*; Kobayashi, Tomohiro*; Yamaki, Tetsuya*; Terai, Takayuki*

Physical Review Materials (Internet), 6(3), p.035801_1 - 035801_7, 2022/03

 Times Cited Count:4 Percentile:63.89(Materials Science, Multidisciplinary)

Journal Articles

Short-range magnetic interaction in a monolayer 1$$T$$-VSe$$_2$$ film revealed by element-specific X-ray magnetic circular dichroism

Sumida, Kazuki; Takeda, Yukiharu; Kusaka, Shotaro*; Kobayashi, Katsuyoshi*; Hirahara, Toru*

Physical Review Materials (Internet), 6(1), p.014006_1 - 014006_8, 2022/01

 Times Cited Count:5 Percentile:79.19(Materials Science, Multidisciplinary)

We investigated the intrinsic magnetic properties of the two-dimensional ferromagnetic candidate monolayer 1$$T$$-VSe$$_2$$ films using X-ray magnetic circular dichroism (XMCD), an element-specific magnetic probe. By performing high-resolution measurements, we succeeded in detecting a clear XMCD signal from the atomically thin 1$$T$$-VSe$$_2$$ films under an external magnetic field. Through manipulation of the X-ray incidence angle, we were able to disentangle the in-plane and out-of-plane magnetic properties and found a strong magnetic anisotropy. Moreover, magnetic field- and temperature-dependent XMCD revealed that there is no long-range ferromagnetic ordering even at 6 K, but short-range ferromagnetic and antiferromagnetic interactions between neighboring vanadium ions exist. Such low-temperature magnetic behavior signifies that the monolayer 1$$T$$-VSe$$_2$$ is on the verge of ferromagnetism, and this fact accounts for the reported ferromagnetism in VSe$$_2$$-based heterostructures.

Journal Articles

Phase transition and domain formation in ferroaxial crystals

Hayashida, Takeshi*; Uemura, Yohei*; Kimura, Kenta*; Matsuoka, Satoshi*; Hagihara, Masato; Hirose, Sakyo*; Morioka, Hitoshi*; Hasegawa, Tatsuo*; Kimura, Tsuyoshi*

Physical Review Materials (Internet), 5(12), p.124409_1 - 124409_10, 2021/12

 Times Cited Count:11 Percentile:74.73(Materials Science, Multidisciplinary)

Journal Articles

Role of higher-order effects in spin-misalignment small-angle neutron scattering of high-pressure torsion nickel

Oba, Yojiro; Bersweiler, M.*; Titov, I.*; Adachi, Nozomu*; Todaka, Yoshikazu*; Gilbert, E. P.*; Steinke, N.-J.*; Metlov, K. L.*; Michels, A.*

Physical Review Materials (Internet), 5(8), p.084410_1 - 084410_9, 2021/08

 Times Cited Count:3 Percentile:19.8(Materials Science, Multidisciplinary)

Journal Articles

Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ${it ab initio}$ path integral simulations

Kimizuka, Hajime*; Shiga, Motoyuki

Physical Review Materials (Internet), 5(6), p.065406_1 - 065406_9, 2021/06

 Times Cited Count:7 Percentile:59.22(Materials Science, Multidisciplinary)

Nuclear quantum effects are a non-negligible factor in the dynamic behavior of hydrogen in metals. In this study, we investigated the hydrogen diffusion in the face-centered cubic metals Al, Ag, and Cu using a first-principles integral molecular dynamics simulation that takes into account the nuclear quantum effects. It was found that the temperature dependence of hydrogen diffusion in Ag and Cu is inverted S-shaped, while the temperature dependence of hydrogen diffusion in Al is C-shaped. This difference is due to the fact that the most stable position of hydrogen is the octahedral site in Ag and Cu, while it is the tetrahedral site in Al. Therefore, it is found that the nuclear quantum effects of hydrogen diffusion (zero-point oscillation and tunneling) differ qualitatively depending on metals with different stable sites.

Journal Articles

Determination of localized surface phonons in nanocrystalline silicon by inelastic neutron scattering spectroscopy and its application to deuterium isotope enrichment

Matsumoto, Takahiro*; Nomata, Ikumi*; Ohara, Takashi; Kanemitsu, Yoshihiko*

Physical Review Materials (Internet), 5(6), p.066003_1 - 066003_9, 2021/06

 Times Cited Count:0 Percentile:0(Materials Science, Multidisciplinary)

Journal Articles

Revealing defect-induced spin disorder in nanocrystalline Ni

Bersweiler, M.*; Sinaga, E. P.*; Peral, I.*; Adachi, Nozomu*; Bender, P.*; Steinke, N.-J.*; Gilbert, E. P.*; Todaka, Yoshikazu*; Michels, A.*; Oba, Yojiro

Physical Review Materials (Internet), 5(4), p.044409_1 - 044409_7, 2021/04

 Times Cited Count:7 Percentile:53.59(Materials Science, Multidisciplinary)

Journal Articles

Single-crystal growth and magnetic phase diagram of the enantiopure crystal of NdPt$$_2$$B

Sato, Yoshiki*; Honda, Fuminori*; Maurya, A.*; Shimizu, Yusei*; Nakamura, Ai*; Homma, Yoshiya*; Li, D.*; Haga, Yoshinori; Aoki, Dai*

Physical Review Materials (Internet), 5(3), p.034411_1 - 034411_9, 2021/03

 Times Cited Count:1 Percentile:9.33(Materials Science, Multidisciplinary)

Journal Articles

Modulation of Dirac electrons in epitaxial Bi$$_2$$Se$$_3$$ ultrathin films on van der Waals ferromagnet Cr$$_2$$Si$$_2$$Te$$_6$$

Kato, Takemi*; Sugawara, Katsuaki*; Ito, Naohiro*; Yamauchi, Kunihiko*; Sato, Takumi*; Oguchi, Tamio*; Takahashi, Takashi*; Shiomi, Yuki*; Saito, Eiji; Sato, Takafumi*

Physical Review Materials (Internet), 4(8), p.084202_1 - 084202_6, 2020/08

 Times Cited Count:4 Percentile:18.31(Materials Science, Multidisciplinary)

Journal Articles

Structural, magnetic, transport, and thermoelectric properties of the pseudobrookite AlTi$$_{2}$$O$$_{5}$$-Ti$$_{3}$$O$$_{5}$$ system

Takahama, Ryusei*; Ishii, Toi*; Indo, Daigo*; Arizono, Mitsutoshi*; Terakura, Chieko*; Tokura, Yoshinori*; Takeshita, Nao*; Noda, Masaaki*; Kuwahara, Hideki*; Saiki, Takuo*; et al.

Physical Review Materials (Internet), 4(7), p.074401_1 - 074401_11, 2020/07

 Times Cited Count:6 Percentile:36.6(Materials Science, Multidisciplinary)

Journal Articles

Electronic structure of a (3$$times$$3)-ordered silicon layer on Al(111)

Sato, Yusuke*; Fukaya, Yuki; Cameau, M.*; Kundu, A. K.*; Shiga, Daisuke*; Yukawa, Ryu*; Horiba, Koji*; Chen, C.-H.*; Huang, A.*; Jeng, H.-T.*; et al.

Physical Review Materials (Internet), 4(6), p.064005_1 - 064005_6, 2020/06

 Times Cited Count:6 Percentile:36.6(Materials Science, Multidisciplinary)

no abstracts in English

Journal Articles

Magnetic-field and composition tuned antiferromagnetic instability in the quantum spin-liquid candidate NaYbO$$_2$$

Guo, J.*; Zhao, X.*; Kawamura, Seiko; Ling, L.*; Wang, J.*; He, L.*; Nakajima, Kenji; Li, B.*; Zhang, Z.*

Physical Review Materials (Internet), 4(6), p.064410_1 - 064410_7, 2020/06

 Times Cited Count:9 Percentile:50.7(Materials Science, Multidisciplinary)

28 (Records 1-20 displayed on this page)