Atomic link between the structure and strength of grain boundaries subject to shear coupling
Yun Deng and Chuang Deng
Phys. Rev. Materials 3, 010601(R) (2019) - Published 3 January, 2019
M. W. Barsoum, X. Zhao, S. Shanazarov, A. Romanchuk, S. Koumlis, S. J. Pagano, L. Lamberson, and G. J. Tucker
Phys. Rev. Materials 3, 013602 (2019) - Published 2 January, 2019
Layered materials and formations are ubiquitous in Nature and span the gamut from individual graphene layers in graphite, to layered composites, to geologic formations. And while the similarities in the deformation of the latter two have been recognized, that the same physics applies at the atomic scale has not. Using atomistic simulations on graphite, and simple instrumented cylindrical indentation experiments on decks of cards and thin steel sheets the authors show that, in all cases, confined buckling leads to the nucleation of multiple ripplocations that rapidly propagate away from under the indenter in a wavelike manner. Upon unloading, they disappear, after dissipating considerable frictional energy. In short, Nature’s solution for the deformation of all layered solids, >20 orders of magnitude in scale, is as simple as it is universal: buckling. To be able to shed light on how an earthquake propagates from studying the deformation of graphite and vice versa is quite astonishing and remarkable indeed.
Pui-Wai Ma and S. L. Dudarev
Phys. Rev. Materials 3, 013605 (2019) - Published 10 January, 2019
Density functional theory calculations show that the lowest energy structure of a self-interstitial atom defect is universal to all the nonmagnetic bcc metals. The defects adopt linear configurations with the orientation of their axes. The formation and migration energies, elastic dipole tensors, and relaxation volumes of all the point defects in all the bcc metals are tabulated in a form suitable for macroscopic simulations, for example, for predicting radiation-induced swelling. The authors also show how elastic relaxation parameters vary along the defect migration pathways.
Luca Bignardi, Daniel Lizzit, Harsh Bana, Elisabetta Travaglia, Paolo Lacovig, Charlotte E. Sanders, Maciej Dendzik, Matteo Michiardi, Marco Bianchi, Moritz Ewert, Lars Buß, Jens Falta, Jan Ingo Flege, Alessandro Baraldi, Rosanna Larciprete, Philip Hofmann, and Silvano Lizzit
Phys. Rev. Materials 3, 014003 (2019) - Published 22 January, 2019
Single-layer transition-metal dichalcogenides belong to a class of materials that could be used for the implementation of devices exploiting the spin and valley degrees of freedom. However, this feature can be accessed only if the single layers have a single orientation. In this paper, the authors show that the WS single layer can be grown on Au(111) with a single orientation and a high degree of ordering. The work presents a comprehensive study of the atomic structure of the interface, revealing information about the morphology, orientation, and atomic arrangement of the WS single layer with respect to the Au(111) substrate.
Joshua D. Bocarsly, Colin Heikes, Craig M. Brown, Stephen D. Wilson, and Ram Seshadri
Phys. Rev. Materials 3, 014402 (2019) - Published 9 January, 2019
Compounds with the CoZnMn () composition, crystallizing in the -Mn structure, have attracted recent interest in regard to their ability to host magnetic skyrmion lattices across a broad range of temperatures (including around room temperature) and magnetic field. The presence of compositional and spin disorder in the unit cell is believed to be closely linked to the skyrmion behavior. In this work, the disordered atomic and magnetic structure of CoZnMn materials are carefully characterized. The magnetic structure features moments on Co that order ferromagnetically at high temperature while larger moments on Mn remain fluctuating, ultimately freezing into a disordered spin glass at low temperature. This two-sublattice behavior allows for the coexistence of strong magnetic disorder with long-range ordered magnetic states including helimagnetism and skyrmion lattices.
Santosh Mogurampelly, Christopher M. MacDermaid, Simona Percec, Michael L. Klein, and Giacomo Fiorin
Phys. Rev. Materials 3, 015602 (2019) - Published 30 January, 2019
Few polymers are as well-known as PPTA, the main constituent of Kevlar® fibers. To achieve high mechanical strength, PPTA chains must be treated with sulfuric acid, which is removed after fibers are formed. However, simulations show that tiny clusters of sulfuric acid remain embedded deeply within the fibers. Their presence is likely to go undetected, but can severely affect the material’s strength under the high-strain conditions of its intended use. If the process behind the strength of PPTA fibers is also directly responsible for their main weakness, a solvent-free process is a promising route toward stronger materials
Vishnu Nair, Khagesh Kumar, and Chandramouli Subramaniam
Phys. Rev. Materials 3, 015802 (2019) - Published 8 January, 2019
This paper demonstrates a very simple, cheap, and efficient method for synthesizing sodium intercalated MoS in the 2H phase. Bringing together nature abundant soft molybdenite with hard crystals of sodium chloride into a trivial mortar and pestle enables one to obtain this nanomaterial. Further, using time-dependent spectroscopy, the authors demonstrate how moisture assists this intercalation and how one can precisely tune the van der Waals spacing from 0.61 nm in molybdenite to 1.25 nm in their nanomaterial. Such a material holds immense promise in developing batteries and catalyst beds for hydrogen fuel production and desulphurization of petroleum.
Yun Deng and Chuang Deng
Phys. Rev. Materials 3, 010601(R) (2019) - Published 3 January, 2019
K. D. Belashchenko, Alexey A. Kovalev, and M. van Schilfgaarde
Phys. Rev. Materials 3, 011401(R) (2019) - Published 29 January, 2019
Laura Katharina Scarbath-Evers, Milica Todorović, Dorothea Golze, René Hammer, Wolf Widdra, Daniel Sebastiani, and Patrick Rinke
Phys. Rev. Materials 3, 011601(R) (2019) - Published 17 January, 2019
Peter Swekis, Anastasios Markou, Dominik Kriegner, Jacob Gayles, Richard Schlitz, Walter Schnelle, Sebastian T. B. Goennenwein, and Claudia Felser
Phys. Rev. Materials 3, 013001(R) (2019) - Published 2 January, 2019
Y. Inatomi, Y. Kangawa, A. Pimpinelli, and T. L. Einstein
Phys. Rev. Materials 3, 013401 (2019) - Published 2 January, 2019
T. Auzelle, G. Calabrese, and S. Fernández-Garrido
Phys. Rev. Materials 3, 013402 (2019) - Published 9 January, 2019
Tomoya Horide, Manabu Ishimaru, Kazuhisa Sato, and Kaname Matsumoto
Phys. Rev. Materials 3, 013403 (2019) - Published 10 January, 2019
Anja Rabus and Eundeok Mun
Phys. Rev. Materials 3, 013404 (2019) - Published 11 January, 2019
Baojuan Dong, Zhenhai Wang, Nguyen T. Hung, Artem R. Oganov, Teng Yang, Riichiro Saito, and Zhidong Zhang
Phys. Rev. Materials 3, 013405 (2019) - Published 11 January, 2019
Ulrich Aschauer, Nathalie Vonrüti, and Nicola A. Spaldin
Phys. Rev. Materials 3, 013601 (2019) - Published 2 January, 2019
M. W. Barsoum, X. Zhao, S. Shanazarov, A. Romanchuk, S. Koumlis, S. J. Pagano, L. Lamberson, and G. J. Tucker
Phys. Rev. Materials 3, 013602 (2019) - Published 2 January, 2019
Layered materials and formations are ubiquitous in Nature and span the gamut from individual graphene layers in graphite, to layered composites, to geologic formations. And while the similarities in the deformation of the latter two have been recognized, that the same physics applies at the atomic scale has not. Using atomistic simulations on graphite, and simple instrumented cylindrical indentation experiments on decks of cards and thin steel sheets the authors show that, in all cases, confined buckling leads to the nucleation of multiple ripplocations that rapidly propagate away from under the indenter in a wavelike manner. Upon unloading, they disappear, after dissipating considerable frictional energy. In short, Nature’s solution for the deformation of all layered solids, >20 orders of magnitude in scale, is as simple as it is universal: buckling. To be able to shed light on how an earthquake propagates from studying the deformation of graphite and vice versa is quite astonishing and remarkable indeed.
Z. H. Fu, T. G. Bi, S. H. Zhang, S. Chen, E. Zurek, D. Legut, T. C. Germann, T. Lookman, and R. F. Zhang
Phys. Rev. Materials 3, 013603 (2019) - Published 8 January, 2019
Daniel S. P. Tanner, Miguel A. Caro, Stefan Schulz, and Eoin P. O'Reilly
Phys. Rev. Materials 3, 013604 (2019) - Published 10 January, 2019
Pui-Wai Ma and S. L. Dudarev
Phys. Rev. Materials 3, 013605 (2019) - Published 10 January, 2019
Density functional theory calculations show that the lowest energy structure of a self-interstitial atom defect is universal to all the nonmagnetic bcc metals. The defects adopt linear configurations with the orientation of their axes. The formation and migration energies, elastic dipole tensors, and relaxation volumes of all the point defects in all the bcc metals are tabulated in a form suitable for macroscopic simulations, for example, for predicting radiation-induced swelling. The authors also show how elastic relaxation parameters vary along the defect migration pathways.
Xuechen Jiao, Subashani Maniam, Steven J. Langford, and Christopher R. McNeill
Phys. Rev. Materials 3, 013606 (2019) - Published 14 January, 2019
E. I. Andritsos and A. T. Paxton
Phys. Rev. Materials 3, 013607 (2019) - Published 16 January, 2019
Anatoly M. Balagurov, Ivan A. Bobrikov, Sergey V. Sumnikov, and Igor S. Golovin
Phys. Rev. Materials 3, 013608 (2019) - Published 17 January, 2019
Kazuma Ito, Hideaki Sawada, and Shigenobu Ogata
Phys. Rev. Materials 3, 013609 (2019) - Published 31 January, 2019
Yu Liu (刘育) and C. Petrovic
Phys. Rev. Materials 3, 014001 (2019) - Published 9 January, 2019
Elisa Riccardi, Oleksiy Kashuba, Maximilien Cazayous, Marie-Aude Méasson, Alain Sacuto, and Yann Gallais
Phys. Rev. Materials 3, 014002 (2019) - Published 10 January, 2019
Luca Bignardi, Daniel Lizzit, Harsh Bana, Elisabetta Travaglia, Paolo Lacovig, Charlotte E. Sanders, Maciej Dendzik, Matteo Michiardi, Marco Bianchi, Moritz Ewert, Lars Buß, Jens Falta, Jan Ingo Flege, Alessandro Baraldi, Rosanna Larciprete, Philip Hofmann, and Silvano Lizzit
Phys. Rev. Materials 3, 014003 (2019) - Published 22 January, 2019
Single-layer transition-metal dichalcogenides belong to a class of materials that could be used for the implementation of devices exploiting the spin and valley degrees of freedom. However, this feature can be accessed only if the single layers have a single orientation. In this paper, the authors show that the WS single layer can be grown on Au(111) with a single orientation and a high degree of ordering. The work presents a comprehensive study of the atomic structure of the interface, revealing information about the morphology, orientation, and atomic arrangement of the WS single layer with respect to the Au(111) substrate.
Xibiao Ren, Jichen Dong, Peng Yang, Jidong Li, Guangyuan Lu, Tianru Wu, Haomin Wang, Wanlin Guo, Ze Zhang, Feng Ding, and Chuanhong Jin
Phys. Rev. Materials 3, 014004 (2019) - Published 22 January, 2019
Takashi Aizawa, Shigeru Suehara, and Shigeki Otani
Phys. Rev. Materials 3, 014005 (2019) - Published 24 January, 2019
J. Yang, W. L. Zhen, D. D. Liang, Y. J. Wang, X. Yan, S. R. Weng, J. R. Wang, W. Tong, L. Pi, W. K. Zhu, and C. J. Zhang
Phys. Rev. Materials 3, 014201 (2019) - Published 28 January, 2019
Cüneyt Şahin, Giovanni Vignale, and Michael E. Flatté
Phys. Rev. Materials 3, 014401 (2019) - Published 2 January, 2019
Joshua D. Bocarsly, Colin Heikes, Craig M. Brown, Stephen D. Wilson, and Ram Seshadri
Phys. Rev. Materials 3, 014402 (2019) - Published 9 January, 2019
Compounds with the CoZnMn () composition, crystallizing in the -Mn structure, have attracted recent interest in regard to their ability to host magnetic skyrmion lattices across a broad range of temperatures (including around room temperature) and magnetic field. The presence of compositional and spin disorder in the unit cell is believed to be closely linked to the skyrmion behavior. In this work, the disordered atomic and magnetic structure of CoZnMn materials are carefully characterized. The magnetic structure features moments on Co that order ferromagnetically at high temperature while larger moments on Mn remain fluctuating, ultimately freezing into a disordered spin glass at low temperature. This two-sublattice behavior allows for the coexistence of strong magnetic disorder with long-range ordered magnetic states including helimagnetism and skyrmion lattices.
J. Peräntie, M. Savinov, T. Kocourek, M. Jelínek, H. Jantunen, A. Dejneka, and M. Tyunina
Phys. Rev. Materials 3, 014403 (2019) - Published 10 January, 2019
M. A. Opazo, S. P. Ong, P. Vargas, C. A. Ross, and J. M. Florez
Phys. Rev. Materials 3, 014404 (2019) - Published 10 January, 2019
K. M. Taddei, L. Sanjeewa, J. W. Kolis, A. S. Sefat, C. de la Cruz, and D. M. Pajerowski
Phys. Rev. Materials 3, 014405 (2019) - Published 11 January, 2019
K. Rogdakis, A. Sud, M. Amado, C. M. Lee, L. McKenzie-Sell, K. R. Jeon, M. Cubukcu, M. G. Blamire, J. W. A. Robinson, L. F. Cohen, and H. Kurebayashi
Phys. Rev. Materials 3, 014406 (2019) - Published 14 January, 2019
Er-Jia Guo, Ryan D. Desautels, David Keavney, Andreas Herklotz, T. Zac Ward, Michael R. Fitzsimmons, and Ho Nyung Lee
Phys. Rev. Materials 3, 014407 (2019) - Published 15 January, 2019
Dustin A. Gilbert, Alexander J. Grutter, Paul M. Neves, Guo-Jiun Shu, Gergely Zimanyi, Brian B. Maranville, Fang-Cheng Chou, Kathryn Krycka, Nicholas P. Butch, Sunxiang Huang, and Julie A. Borchers
Phys. Rev. Materials 3, 014408 (2019) - Published 15 January, 2019
T. Greber, A. P. Seitsonen, A. Hemmi, J. Dreiser, R. Stania, F. Matsui, M. Muntwiler, A. A. Popov, and R. Westerström
Phys. Rev. Materials 3, 014409 (2019) - Published 16 January, 2019
Jennifer R. Morey, Allen Scheie, John P. Sheckelton, Craig M. Brown, and Tyrel M. McQueen
Phys. Rev. Materials 3, 014410 (2019) - Published 18 January, 2019
Sai Mu, J. Yin, G. D. Samolyuk, S. Wimmer, Z. Pei, M. Eisenbach, S. Mankovsky, H. Ebert, and G. M. Stocks
Phys. Rev. Materials 3, 014411 (2019) - Published 22 January, 2019
Loi T. Nguyen and R. J. Cava
Phys. Rev. Materials 3, 014412 (2019) - Published 23 January, 2019
Alexander M. Kane, Rajesh V. Chopdekar, Alpha T. N’Diaye, Andreas Scholl, Elke Arenholz, Apurva Mehta, and Yayoi Takamura
Phys. Rev. Materials 3, 014413 (2019) - Published 24 January, 2019
Beom Hyun Kim, Dmitry V. Efremov, and Jeroen van den Brink
Phys. Rev. Materials 3, 014414 (2019) - Published 24 January, 2019
E. K. H. Salje, D. Xue, X. Ding, K. A. Dahmen, and J. F. Scott
Phys. Rev. Materials 3, 014415 (2019) - Published 28 January, 2019
Qiye Zheng, Chunhua Li, Akash Rai, Jacob H. Leach, David A. Broido, and David G. Cahill
Phys. Rev. Materials 3, 014601 (2019) - Published 3 January, 2019
Ji-Sang Park
Phys. Rev. Materials 3, 014602 (2019) - Published 7 January, 2019
Joon Sue Lee, Borzoyeh Shojaei, Mihir Pendharkar, Mayer Feldman, Kunal Mukherjee, and Chris J. Palmstrøm
Phys. Rev. Materials 3, 014603 (2019) - Published 14 January, 2019
J. M. Pizarro and E. Bascones
Phys. Rev. Materials 3, 014801 (2019) - Published 31 January, 2019
Chang-Jong Kang and Gabriel Kotliar
Phys. Rev. Materials 3, 015001 (2019) - Published 10 January, 2019
Hao Gao, Jian Sun, Chris J. Pickard, and Richard J. Needs
Phys. Rev. Materials 3, 015002 (2019) - Published 17 January, 2019
J. E. Pérez-Rodríguez, G. Pirruccio, and Raúl Esquivel-Sirvent
Phys. Rev. Materials 3, 015201 (2019) - Published 4 January, 2019
Georgia T. Papadakis, Artur Davoyan, Pochi Yeh, and Harry A. Atwater
Phys. Rev. Materials 3, 015202 (2019) - Published 10 January, 2019
Surface plasmon and phonon polaritons exhibit unprecedented confinement of light, therefore providing means for tailoring light-matter interactions in the near field. However, these excitations are naturally bound to transverse magnetic (TM) polarized light, leaving transverse electric (TE) fields unexploited. To circumvent this limitation, the authors explore guided modes in thin films, and show that sharp and low-loss electric permittivity resonances are key for mimicking surface polaritons for unpolarized light. Such resonances are found near the phononic and excitonic features of polar dielectrics and semiconductors, respectively. The authors investigate SiC at infrared frequencies, and transition-metal dichalcogenides at visible frequencies, where high-permittivity modes can compete with surface polaritons in terms of confinement, while surpassing them in terms of propagation distance.
Lukas Schertel, Ilona Wimmer, Patricia Besirske, Christof M. Aegerter, Georg Maret, Sebastian Polarz, and Geoffroy J. Aubry
Phys. Rev. Materials 3, 015203 (2019) - Published 23 January, 2019
Christian Kern and Martin Wegener
Phys. Rev. Materials 3, 015204 (2019) - Published 28 January, 2019
Shun-Li Shang, Yi Wang, Timothy J. Anderson, and Zi-Kui Liu
Phys. Rev. Materials 3, 015401 (2019) - Published 2 January, 2019
Jonas L. Kaufman and Anton Van der Ven
Phys. Rev. Materials 3, 015402 (2019) - Published 10 January, 2019
Eric B. Isaacs and Chris Wolverton
Phys. Rev. Materials 3, 015403 (2019) - Published 28 January, 2019
Quinn Campbell, Daniel Fisher, and Ismaila Dabo
Phys. Rev. Materials 3, 015404 (2019) - Published 30 January, 2019
Zhanglin Hou, Kun Zhao, Yiwu Zong, and Thomas G. Mason
Phys. Rev. Materials 3, 015601 (2019) - Published 2 January, 2019
Santosh Mogurampelly, Christopher M. MacDermaid, Simona Percec, Michael L. Klein, and Giacomo Fiorin
Phys. Rev. Materials 3, 015602 (2019) - Published 30 January, 2019
Few polymers are as well-known as PPTA, the main constituent of Kevlar® fibers. To achieve high mechanical strength, PPTA chains must be treated with sulfuric acid, which is removed after fibers are formed. However, simulations show that tiny clusters of sulfuric acid remain embedded deeply within the fibers. Their presence is likely to go undetected, but can severely affect the material’s strength under the high-strain conditions of its intended use. If the process behind the strength of PPTA fibers is also directly responsible for their main weakness, a solvent-free process is a promising route toward stronger materials
Xunhua Zhao and Annabella Selloni
Phys. Rev. Materials 3, 015801 (2019) - Published 2 January, 2019
Vishnu Nair, Khagesh Kumar, and Chandramouli Subramaniam
Phys. Rev. Materials 3, 015802 (2019) - Published 8 January, 2019
This paper demonstrates a very simple, cheap, and efficient method for synthesizing sodium intercalated MoS in the 2H phase. Bringing together nature abundant soft molybdenite with hard crystals of sodium chloride into a trivial mortar and pestle enables one to obtain this nanomaterial. Further, using time-dependent spectroscopy, the authors demonstrate how moisture assists this intercalation and how one can precisely tune the van der Waals spacing from 0.61 nm in molybdenite to 1.25 nm in their nanomaterial. Such a material holds immense promise in developing batteries and catalyst beds for hydrogen fuel production and desulphurization of petroleum.
Chuanxu Ma, Zhongcan Xiao, Jingsong Huang, Liangbo Liang, Wenchang Lu, Kunlun Hong, Bobby G. Sumpter, J. Bernholc, and An-Ping Li
Phys. Rev. Materials 3, 016001 (2019) - Published 3 January, 2019
Bryan R. Goldsmith, Jacob Florian, Jin-Xun Liu, Philipp Gruene, Jonathan T. Lyon, David M. Rayner, André Fielicke, Matthias Scheffler, and Luca M. Ghiringhelli
Phys. Rev. Materials 3, 016002 (2019) - Published 18 January, 2019
K. Karube, J. S. White, D. Morikawa, M. Bartkowiak, A. Kikkawa, Y. Tokunaga, T. Arima, H. M. Rønnow, Y. Tokura, and Y. Taguchi
Phys. Rev. Materials 3, 019901 (2019) - Published 14 January, 2019
