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 ( 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 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.
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
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
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
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 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 and Au bands, indicating that the bandgap is generated using hybridization of the graphene and Au 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 and Au would result in spin injection into graphene.
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
= 1/2 Heisenberg - chain antiferromagnets have been investigated extensively due to their exotic magnetic states. Here, we report the magnetic behavior of birchite CdCu(PO)SO5HO and its effective spin model. Experimental studies by magnetic susceptibility, magnetization, heat capacity, and 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 - antiferromagnetic chain: the intrachain interactions and are antiferromagnetic and their magnitude is about 100 times larger than the interchain interactions. The magnitude of is two to three times larger than that of , thus the spin gap is expected to be only a few percent of that of . The temperature dependence of the specific heat shows a broad peak at about 1 K ( 0.036 ), which suggests the presence of a spin gap.
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
The molten salt flux method is applied as a new synthetic route for the single crystals of the spin-triplet superconductor UTe. The single crystals under an optimized growth condition with excess uranium exhibit a superconducting transition at K, which is the highest 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 . These results indicate that the increase of in UTe 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.
Busi, M.*; Polatidis, E.*; Malamud, F.*; Kockelmann, W.*; Morgano, M.*; Kaestner, A.*; Tremsin, A.*; Kalentics, N.*; Log, R.*; Leinenbach, C.*; et al.
Physical Review Materials (Internet), 6(5), p.053602_1 - 053602_8, 2022/05
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
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
Sumida, Kazuki; Takeda, Yukiharu; Kusaka, Shotaro*; Kobayashi, Katsuyoshi*; Hirahara, Toru*
Physical Review Materials (Internet), 6(1), p.014006_1 - 014006_8, 2022/01
We investigated the intrinsic magnetic properties of the two-dimensional ferromagnetic candidate monolayer 1-VSe 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-VSe 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-VSe is on the verge of ferromagnetism, and this fact accounts for the reported ferromagnetism in VSe-based heterostructures.
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
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
Kimizuka, Hajime*; Shiga, Motoyuki
Physical Review Materials (Internet), 5(6), p.065406_1 - 065406_9, 2021/06
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.
Matsumoto, Takahiro*; Nomata, Ikumi*; Ohara, Takashi; Kanemitsu, Yoshihiko*
Physical Review Materials (Internet), 5(6), p.066003_1 - 066003_9, 2021/06
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
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
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
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
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
no abstracts in English
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