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Materials Science (cond-mat.mtrl-sci)

Tue, 09 May 2023

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1.Origin of the exotic electronic states in antiferromagnetic NdSb

Authors:Peng Li, Tongrui Li, Sen Liao, Zhipeng Cao, Rui Xu, Yuzhe Wang, Jianghao Yao, Shengtao Cui, Zhe Sun, Yilin Wang, Xiangang Wan, Juan Jiang, Donglai Feng

Abstract: Using angle resolved photoemission spectroscopy measurements and first principle calculations, we report that the possible unconventional 2q antiferromagnetic (AFM) order in NdSb can induce unusual modulation on its electronic structure. The obvious extra bands observed in the AFM phase of NdSb are well reproduced by theoretical calculations, in which the Fermi-arc-like structures and sharp extra bands are originated from the in-gap surface states. However, they are demonstrated to be topological trivial. By tuning the chemical potential, the AFM phase of NdSb would go through a topological phase transition, realizing a magnetic topological insulator phase. Hence, our study sheds new light on the rare earth monopnictides for searching unusual AFM structure and the potential of intrinsic magnetic topological materials.

2.Surface characterisation of template-synthesised multi-walled carbon nanotubes

Authors:M. -R. Babaa LCSM, E. Mcrae LCSM, Sandrine Delpeux CRMD, J. Ghanbaja LCSM, F. Valsaque LCSM, F. Béguin CRMD

Abstract: Physisorption studies and transmission electron microscopy have been used to characterise multi-walled carbon nanotubes (MWNTs) made by a template-synthesis technique. Microscopic investigations revealed formation of 'branched nanotubes' with significant irregularities in diameters and with structural defects on the external surfaces of the tubes. Krypton adsorption isotherms at 77 K were recorded; comparison of these isotherms with those obtained under the same conditions on well defined MWNTs made by the catalytic chemical vapour deposition (CCVD) technique is discussed in the light of the sample morphologies. The effect of annealing on the crystallinity of the surface is reported.

3.FEL stochastic spectroscopy revealing silicon bond softening dynamics

Authors:Dario De Angelis, Emiliano Principi, Filippo Bencivenga, Daniele Fausti, Laura Foglia, Yishay Klein, Michele Manfredda, Riccardo Mincigrucci, Angela Montanaro, Emanuele Pedersoli, Jacopo Stefano Pelli Cresi, Giovanni Perosa, Kevin C. Prince, Elia Razzoli, Sharon Shwartz, Alberto Simoncig, Simone Spampinati, Cristian Svetina, Jakub Szlachetko, Alok Tripathi, Ivan A. Vartanyants, Marco Zangrando, Flavio Capotondi

Abstract: Time-resolved X-ray Emission/Absorption Spectroscopy (Tr-XES/XAS) is an informative experimental tool sensitive to electronic dynamics in materials, widely exploited in diverse research fields. Typically, Tr-XES/XAS requires X-ray pulses with both a narrow bandwidth and sub-picosecond pulse duration, a combination that in principle finds its optimum with Fourier transform-limited pulses. In this work, we explore an alternative xperimental approach, capable of simultaneously retrieving information about unoccupied (XAS) and occupied (XES) states from the stochastic fluctuations of broadband extreme ultraviolet pulses of a free-electron laser. We used this method, in combination with singular value decomposition and Tikhonov regularization procedures, to determine the XAS/XES response from a crystalline silicon sample at the L2,3-edge, with an energy resolution of a few tens of meV. Finally, we combined this spectroscopic method with a pump-probe approach to measure structural and electronic dynamics of a silicon membrane. Tr-XAS/XES data obtained after photoexcitation with an optical laser pulse at 390 nm allowed us to observe perturbations of the band structure, which are compatible with the formation of the predicted precursor state of a non-thermal solid-liquid phase transition associated with a bond softening phenomenon.

4.On Crystal-Structure Matches in Solid-Solid Phase Transitions

Authors:Fang-Cheng Wang, Qi-Jun Ye, Yu-Cheng Zhu, Xin-Zheng Li

Abstract: The exploration of solid-solid phase transition (SSPT) suffers from the uncertainty of how two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully exploits the translational and rotational symmetries and is independent of the choice of supercells. This is enabled by the use of the Hermite normal form, an analog of reduced echelon form for integer matrices. With its help, exhausting all CSMs is made possible, which goes beyond the conventional optimization schemes. As a demonstration, our enumeration algorithm unveils the long-sought concerted mechanisms in the martensitic transformation of steel accounting for the most commonly observed Kurdjumov-Sachs (KS) orientation relationship (OR) and the Nishiyama-Wassermann OR. Especially, the predominance of KS OR is explained. Given the unprecedented comprehensiveness and efficiency, our enumeration scheme provide a promising strategy for SSPT mechanism research.

5.Coaxial Ion Source : pressure dependence of gas flow and field ion emission

Authors:Djouher Bedrane CINaM, Arnaud Houel CINaM, Anne Delobbe CINaM, Mehdi Lagaize CINaM, Philippe Dumas CINaM, Stéphane Veesler CINaM, E. Salançon CINaM

Abstract: We investigated the pressure dependence of gas flow and field ion intensity of a coaxial ion source operating at room temperature over a wide pressure range, testing various gases and ionisation voltages. Flow conductance measurements taking into account the different gases' viscosity and molecular mass consistently exhibit a generic pattern. Three different flow regimes appear with increasing upstream pressure. Since the coaxial ion source supplies the gas locally, very near the apex of the tip where ionisation occurs, large ionisation currents can be obtained without degrading the propagation conditions of the beam. Compared with field ionisation in a partial pressure chamber, using the coaxial ion source increases the ion current a hundredfold for the same residual low pressure. We also show that the gas flow regime does not impact ionisation yield. Although a fuller characterisation remains to be performed, brightness reaches 3 x 10 11 A/m 2 /sr at 12kV extracting voltage. a) https://www.cinam.univ-mrs.fr/

6.Photo-Induced CO Desorption Dominates over Oxidation on Different O+CO Covered Ru(0001) Surfaces

Authors:Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin

Abstract: The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are considered, the experimental room temperature coverage consisting in 0.5ML-O+0.25ML- CO (low coverage), the saturation coverage achieved experimentally at low temperatures (0.5ML-O+0.375ML-CO, intermediate coverage), and the equally mixed monolayer that is stable according to our calculations but not experimentally observed yet (0.5ML-O+0.5ML-CO, high coverage). The results of our simulations for the three coverages are consistent with femtosecond laser experiments showing that the CO photo-desorption largely dominates over CO photo-oxidation. These results cannot be explained in terms of the distinct activation energies calculated for the relaxed surfaces. Different (dynamical) factors such as the coupling to the laser-excited electrons and, more importantly, the interadsorbate energy exchange and the strong surface distortions induced in the more crowded surfaces are fundamental to understand the competition between these two processes under the extremely non-equilibrated conditions created by the laser.

7.Harnessing the magnetic proximity effect: induced spin polarization in Ni/Si interfaces

Authors:Simone Laterza, Antonio Caretta, Richa Bhardwaj, Paolo Moras, Nicola Zema, Roberto Flammini, Marco Malvestuto

Abstract: The investigation of the properties of metal-semiconductor interfaces has gained significant attention due to the unique features that emerge from the combination of both metal and semiconductor attributes. In this report, the magnetic properties of Ni/Si interfaces utilizing X-ray magnetic circular dichroism (XMCD) spectroscopy at the Ni and Si edges have been studied. This approach allows to distinguish unambiguously the local magnetism on Ni and Si via individual core-level excitations. Two samples with different semiconductor dopings were investigated using both total electron yield (TEY) and reflectivity configurations. The experimental results uncovered magnetization at equilibrium in both the metallic layer and in the proximal layer of the semiconductor substrate, implying the presence of induced spin polarization in Si at equilibrium, possibly arising from the depletion layer region. These results hold significant value in the field of spintronics, as similar systems have been demonstrated to generate spin injection through optical medium, opening a new pathway for next generation nonvolatile high speed devices.

8.Turing Pattern and Chemical Medium-Range Order of Metallic glasses

Authors:Song Ling Liu Institute of Physics, Chinese Academy of Sciences, Beijing, China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China, Xin Yu Luo Institute of Physics, Chinese Academy of Sciences, Beijing, China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China, Jing Shan Cao Institute of Physics, Chinese Academy of Sciences, Beijing, China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China, Zhao Yuan Liu Shandong Computer Science Center, Bei Bei Xu Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, China, Yong Hao Sun Institute of Physics, Chinese Academy of Sciences, Beijing, China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China Songshan Lake Materials Lab, Dongguan, Guangdong, China, Weihua Wang Institute of Physics, Chinese Academy of Sciences, Beijing, China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China Songshan Lake Materials Lab, Dongguan, Guangdong, China

Abstract: The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing chemical ordering of metallic glasses. For example, the radial distribution function is ineffective in identifying the elemental preferences of packed atoms. Here, we show that using molecular-dynamics simulation, the chemical medium-range ordering of liquid alloys can be evaluated from persistent homology. This inherently arising chemical medium-range order in metallic glasses is exclusively regulated by the activation and inhibition of the constituent components, making the topology of metallic glasses a Turing pattern. The connecting schemes of atoms of the same species form three distinct regions, reflecting different correlations at the short and medium length scales, while the difference in the schemes corresponds to chemical ordering. By changing the elemental types, it is demonstrated that the chemical medium-range order strongly depends on the relative depth of the interatomic-potential wells. The study separates metallic glasses from crystals under the condition of negative heat of mixing by emphasizing their fundamental difference in interatomic potentials.

9.Magneto-optical Properties of Reduced Titania Probed by First-principles Calculations: Polarons

Authors:C. Echeverria-Arrondo, H. Raebiger, J. Perez-Conde, C. Gomez-Polo, A. Ayuela

Abstract: The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay between localized electrons and structural distortions at the vacancy sites and the magneto-optical properties, we employ a self-interaction corrected density functional theory method to calculate bulk and small nanoparticles of rutile, anatase, and brookite titania. Our computations reveal bipolaron configurations associated to an oxygen vacancy with optical transition levels in the band gap. The ground state for these bipolarons is a spin-triplet state in bulk rutile TiO2 and also in the nanoparticles independently of the crystal phase, a result which may support the idea of oxygen vacancies as a source of magnetism in this material. The ground state for bipolarons in bulk anatase TiO2 is however a spin-singlet state, different from the spin-triplet configuration reported in a previous work based on hybrid functionals.

10.Coexistence of multiple interfacial states at heterogeneous solid/liquid interface

Authors:Jiaojiao Liu, Hongtao Liang, Jinfu Li, Brian B. Laird, and Yang Y

Abstract: The growing trend towards engineering interfacial complexion (or phase) transitions has been seen in the grain boundary and solid surface systems.Meanwhile, little attention has been paid to the chemically heterogeneous solid/liquid interfaces. In this work, novel in-plane multi-interfacial states coexist within the Cu(111)/Pb(l) interface at a temperature just above the Pb freezing point is uncovered using atomistic simulations.Four monolayer interfacial states, i.e., two CuPb alloy liquids and two pre-freezing Pb solids, are observed coexisting within two interfacial layers sandwiched between the bulk solid Cu and bulk liquid Pb. Through computing the spatial variations of various properties along the direction normal to the in-plane solid-liquid boundary lines for both interfacial layers, a rich and varied picture depicting the inhomogeneity and anisotropy in the mechanical, thermodynamical, and dynamical properties is presented. The bulk values extracted from the in-plane profiles suggest that each interfacial state examined has distinct equilibrium values from each other and significantly deviates from those of the bulk solid and liquid phases, and indicate that the complexion (or phase) diagrams for the Cu(111)/Pb(l) interface bears a resemblance to that of the eutectic binary alloy systems, instead of the monotectic phase diagram for the bulk CuPb alloy. The reported data could support the development of interfacial complexion (or phase) diagrams and interfacial phase rules and provide a new guide for regulating heterogeneous nucleation and wetting processes.

11.Muonium state exchange dynamics in n-type Gallium Arsenide

Authors:K. Yokoyama, J. S. Lord, P. W. Mengyan, M. R. Goeks, R. L. Lichti

Abstract: Muonium (Mu), a pseudo-isotope atom of hydrogen with a positively charged muon at the place of the proton, can form in a wide range of semiconductor materials. They can appear in different states, depending on their charge state and microscopic site within a crystal lattice. After the Mu formation, they undergo interactions with free charge carriers, electronic spins, and other Mu sites, and form a dynamic network of state exchange. We identified the model of Mu dynamics in n-type Gallium Arsenide using the density matrix simulation and photoexcited muon spin spectroscopy technique. Fitting to the dark and illuminated $\mu$SR data provided transition rates between Mu states, which in turn showed the underlying mechanism of the $\mu$SR time spectra. Deduced capture/scattering cross sections of the Mu states reflected the microscopic dynamics of Mu. Illumination studies enable us to measure interactions between Mu and generated minority carriers, which are unavailable in dark measurements. The methodology we developed in this study can be applied to other semiconductor systems for a deeper microscopic understanding of the Mu state exchange dynamics.

12.Atomic-scale Mapping Unravel Anisotropic Dissolution Behaviors of Gibbsite Nanosheets

Authors:Xiaoxu Li, Qing Guo, Yatong Zhao, Ping Chen, Benjamin A Legg, Lili Liu, Chang Liu, Qian Chen, Zheming Wang, James J. De Yoreo, Carolyn I Pearce, Aurora E. Clark, Kevin M. Rosso, Xin Zhang

Abstract: This study examines the anisotropic dissolution of the basal plane gibbsite ({\gamma}-Al(OH)3) nanoplates in sodium hydroxide solution using in situ atomic force microscopy (AFM) and density functional theory (DFT) calculations. In the surface-reaction controlled regime, in situ AFM measurements reveal anisotropic dissolution of hillocks and etch pits on the gibbsite basal plane, with preferred dissolution directions alternating between layers. The mirror-symmetric pattern of dissolution preference between adjacent gibbsite aluminum hydroxide sheet, observed along the crystallographic a-c plane, results from the matching symmetry between the structures of the adjacent (001) and (002) crystal planes. Consequently, the overall dissolution rate of gibbsite nanoplates exhibits crystallographic a-c plane symmetry, as the rate of parallel steps is governed by the slower ones. DFT calculations suggest that the anisotropic dissolution is partially due to the orientation and strength of Al-OH-Al linkages pair within gibbsite surface structure. These findings offer a comprehensive understanding of anisotropic dissolution behavior of gibbsite and illuminate the mechanisms behind preferential dissolution.

13.Energetic contributions to deformation twinning in magnesium

Authors:Enver Kapan, Sertan Alkan, C. Cahit Aydıner, Jeremy K. Mason

Abstract: Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a need to more deeply understand twin energetics. To address this problem, molecular dynamics simulations are performed to follow the energetic evolution of $\{10\overline{1}2\}$ tension twin embryos nucleating from an asymmetrically-tilted grain boundary. The line, surface and volumetric terms associated with twin nucleation are identified. A micromechanical model is proposed where the stress field around the twin nucleus is estimated using the Eshelby formalism, and the contributions of the various twin-related structures to the total energy of the twin are evaluated. The reduction in the grain boundary energy arising from the change in character of the prior grain boundary is found to be able to offset the energy costs of the other interfaces. The defect structures bounding the stacking faults that form inside the twin are also found to possibly have significant energetic contributions. These results suggest that both of these effects could be critical considerations when predicting twin nucleation sites in magnesium.

14.Deep learning and genetic algorithm framework for tailoring mechanical properties via inverse microstructure optimization

Authors:Xiao Shang, Zhiying Liu, Jiahui Zhang, Tianyi Lyu, Yu Zou

Abstract: Materials-by-design has been historically challenging due to complex process-microstructure-property relations. Conventional analytical or simulation-based approaches suffer from low accuracy or long computational time and poor transferability, further limiting their applications in solving the inverse material design problem. Here, we establish a deep learning- and genetic algorithm-based framework that combines forward prediction and inverse exploration. Our framework provides an end-to-end solution for microstructure optimization to achieve application-specific mechanical properties of materials. In this study, we select the widely used Ti-6Al-4V to demonstrate the effectiveness of this framework by tailoring its microstructure to achieve various yield strength and elastic modulus across a large design space, while minimizing the stress concentration factor. Compared with conventional methods, our framework is efficient, versatile, and readily transferrable to other materials and properties. Paired with additive manufacturing's potential in controlling local microstructural features, our method has far-reaching potential for accelerating the development of application-specific, high-performing materials.