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Inverse Hall-Petch effect in nanocrystalline ice predicted by machine-learned coarse-grained molecular simulations

Journal of Micromechanics and Molecular physics 2023年第1期8卷 1-10页

作者： Chen, Guang Tao, Lei Kröger, Martin Li, Ying Department of Mechanical Engineering University of Connecticut Storrs 06269 CT United States Department of Materials Polymer Physics Eth Zürich Zürich CH-8093 Switzerland Department of Mechanical Engineering Institute of Materials Science University of Connecticut Storrs 06269 CT United States Polymer Program Institute of Materials Science University of Connecticut Storrs 06269 CT United States

We study the grain-size effect on mechanical behaviors of polycrystalline ice at nanoscale through large-scale molecular dynamics simulations, enabled by an accurate and efficient machine-learned coarse-grained water model [H. Chan, M. J. Cherukara, B. Narayanan, T. D. Loeffler, C. Benmore, S. K. Gray and S. K. Sankaranarayanan. Machine learning coarse grained models for water. Nature Communications 10(1), p. 379, 2019]. Polycrystalline ice systems with different grain sizes in the range of 5∼30 nm are systematically investigated through uniaxial tensile tests. Simulation results reveal that Young's modulus and yield strength increase as the grain size increases, leading to an inverse Hall-Petch effect in nanocrystalline ice. Such an observation is significantly different from the conventional Hall-Petch effect in polycrystalline ice observed by experiments at millimeter scale. The deformation behavior suggests that grain boundaries (GBs), rather than grain interiors, play the active role in accommodating external loading in nanocrystalline ice. Further void analysis of nanocrystalline ice during deformation reveals that nanocrack initiates and propagates along GBs and eventually leads to failure of systems with larger grain sizes (≥20nm), yielding a sudden drop in the stress-strain curve. While for systems with smaller grain sizes (≤15nm), only extensive plastic deformation is presented without significant void growth. Our simulation results demonstrate that the GB sliding is the governing mechanism for the inverse Hall-Petch effect observed in nanocrystalline ice. © 2023 World Scientific Publishing Company.

关键词： grain boundary inverse Hall-Petch effect molecular dynamics simulation Polycrystalline ice water model

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Light-induced tunable optical properties of 1T-TaS2 at different temperatures

Light-induced tunable optical properties of 1T-TaS2 at diffe...

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CLEO: QELS_Fundamental Science, QELS 2022

作者： Li, Weijian Naik, Gururaj V. Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Electrical and Computer Engineering Rice University HoustonTX77005 United States

The c-axis permittivity of 1T-TaS2 - a quasi-2D charge-density-wave material - changes upon illumination due to light-induced reorganization of CDW stacking. Here we probe the mechanism of this reorganization and find... 详细信息

ISBN: (纸本)9781557528209

关键词： Charge density

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Ti02-based Flexible Integrated Photonics for High-sensitivity Temperature Sensing

Ti02-based Flexible Integrated Photonics for High-sensitivit...

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2022 Conference on Lasers and Electro-Optics, CLEO 2022

作者： Zhao, Xuan Fan, Bo Veeraraghavan, Ashok Robinson, Jacob Applied Physics Graduate Program Smattey-Curl Institute Rice University HoustonTX77005 United States Electrical & Computer Engineering Rice University HoustonTX77005 United States

We report a flexible temperature sensor based on Ti02 photonics that shows double the sensitivity compared to silicon photonics. This high sensitivity and biocompatibility pave the way towards point-of-care temperatur... 详细信息

ISBN: (纸本)9781957171050

关键词： Biocompatibility

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Boosting Thermoelectric Performance in Nanocrystalline Ternary Skutterudite Thin Films through Metallic CoTe2 Integration

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ACS Applied Materials and Interfaces 2024年第12期16卷 14770-14780页

作者： Jarwal, Bhawna Abbas, Suman Chou, Ta-Lei Vailyaveettil, Suneesh M. Kumar, Ashutosh Quadir, Shaham Ho, Thi-Thong Wong, Deniz P. Chen, Li-Chyong Chen, Kuei-Hsien Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei10617 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei10617 Taiwan Department of Physics National Central University Taoyuan32001 Taiwan Department of Materials Science and Metallurgical Engineering Indian Institute of Technology Bhilai Chhattisgarh Durg491001 India GoldenCO80401 United States Helmholtz-Zentrum Berlin für Materialien und Energie Hahn-Meitner-Platz 1 BerlinD-14109 Germany Department of Physics National Taiwan University Taipei10617 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei10617 Taiwan

Metal-semiconductor nanocomposites have emerged as a viable strategy for concurrently tailoring both thermal and electronic transport properties of established thermoelectric materials, ultimately achieving synergistic performance. In this investigation, a series of nanocomposite thin films were synthesized, embedding metallic cobalt telluride (CoTe2) nanophase within the nanocrystalline ternary skutterudite (Co(Ge1.22Sb0.22)Te1.58 or CGST) matrix. Our approach harnessed composition fluctuation-induced phase separation and in situ growth during thermal annealing to seamlessly integrate the metallic phase. The distinctive band structures of both materials have developed an ohmic-type contact characteristic at the interface, which raised carrier density considerably yet negligibly affected the mobility counterpart, leading to a substantial improvement in electrical conductivity. The intricate balance in transport properties is further influenced by the metallic CoTe2 phase’s role in diminishing lattice thermal conductivity. The presence of the metallic phase instigates enhanced phonon scattering at the interface boundaries. Consequently, a 2-fold enhancement in the thermoelectric figure of merit (zT ∼ 1.30) is attained with CGST-7 wt. % CoTe2 nanocomposite film at 655 K compared to that of pristine CGST. © 2024 The Authors. Published by American Chemical Society.

关键词： Nanocomposites

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ENHANCING THE ELECTROCATALYTIC HYDROGEN EVOLUTION ACTIVITY OF BARE COPPER ELECTRODES THROUGH ULTRAFAST FEMTOSECOND LASER NANOSTRUCTURING 23

ENHANCING THE ELECTROCATALYTIC HYDROGEN EVOLUTION ACTIVITY O...

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23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022

作者： Ahmad, Shahbaz Egilmez, Mehmet Orhan, Mehmet F. Alnaser, Ali S. Material Science and Engineering Program American University of Sharjah Sharjah United Arab Emirates Department of Physics American University of Sharjah Sharjah United Arab Emirates Department of Mechanical Engineering American University of Sharjah Sharjah United Arab Emirates

ISBN: (纸本)9786250008430

In this study, we report on enhancing the surface area of bare copper electrodes via femtosecond laser processing for its application in alkaline water electrolysis. It is shown that the laser nanostructuring process creates unique and hierarchal nanostructures superimposed over spiky microstructures. Analysing the effect of various laser parameters indicate that scanning speed greatly effects the microstructures by decreasing its dimensions and increasing porosity. The results also shows that laser processing has significantly enhanced the surface area with spiky and superhydrophilic structures. Furthermore, this process is expected to improve the hydrogen evolution reaction (HER) kinetics by allowing more electrode to electrolyte interface, which can favor the enrichment and formation of protons on structured Cu cathode. © 2022 Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. All rights reserved.

关键词： Femtosecond lasers

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Interfacial studies of Cu₂O/TiO₂ junction deposited at different electropotentials

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Results in physics 2024年 64卷

作者： Faheem, Muhammad Basha, Beriham Al-Buriahi, M.S. Alrowaili, Z.A. Mahmood, K. Ali, A. Ramzan Khawar, Muhammad Cho, Chungyeon choi, Dongwhi Hussain, S. Department of Physics Division of Science and Technology University of Education Lahore Department of Physics College of Sciences Princess Nourah Bint Abdulrahman University Department of Physics Sakarya University Department of Physics College of Science Jouf University Department of Physics Government College University Faisalabad Department of Mechanical Engineering (Integrated Engineering Program) Kyung Hee University Department of Carbon Convergence Engineering College of Engineering Wonkwang University

Based on the simplistic two-step preparation method, a Cu2O/TiO2 junction was synthesized by electrodepositing a Cuprous Oxide layer on Titanium Oxide thin films at different deposition potentials. The thin films and ... 详细信息

Based on the simplistic two-step preparation method, a Cu₂O/TiO₂ junction was synthesized by electrodepositing a Cuprous Oxide layer on Titanium Oxide thin films at different deposition potentials. The thin films and junction were characterized for their structural, morphological, optical, and electrical properties using X-ray diffraction, Scanning Electron Microscopy, UV–visible spectroscopy, and Electrochemical Impedance Spectroscopy. The XRD analysis of the Cu₂O/TiO₂ junction indicated no sharp diffraction peaks of TiO₂, only Cu₂O peaks were observed. The Scanning Electron Microscopy also demonstrated that the Cuprous Oxide thin films possessed three-sided pyramidal structures on their surface. The band gaps of Cu₂O and TiO₂ thin films were calculated as 2.2 eV and 3.3 eV respectively by using Tauc's plots. Electrochemical impedance spectroscopy revealed reduced interfacial charge transfer resistance and a boost in charge carrier generation in fabricated junctions (grown at −0.6 V). The flat band potentials and carrier concentrations of the fabricated thin films and their junction were calculated using Mott-Schottky analysis. Meanwhile, charge transfer resistance, solution resistance, constant phase element, and other circuit parameters of the electrochemical cell were studied using Nyquist plots. © 2024 The Author(s)

关键词： Cuprous oxide Electrochemical impedance spectroscopy Electrodeposition Titanium oxide

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TiO2-based Flexible Integrated Photonics for High-sensitivity Temperature Sensing

TiO2-based Flexible Integrated Photonics for High-sensitivit...

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CLEO: Science and Innovations, S and I 2022

作者： Zhao, Xuan Fan, Bo Veeraraghavan, Ashok Robinson, Jacob Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Electrical & Computer Engineering Rice University HoustonTX77005 United States

We report a flexible temperature sensor based on TiO2 photonics that shows double the sensitivity compared to silicon photonics. This high sensitivity and biocompatibility pave the way towards point-of-care temperatur... 详细信息

ISBN: (纸本)9781557528209

关键词： Titanium dioxide

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1T-TaS2 based dynamically tunable plasmonic metasurface

1T-TaS2 based dynamically tunable plasmonic metasurface

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CLEO: QELS_Fundamental Science, QELS 2022

作者： Li, Weijian Naik, Gururaj V. Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Electrical & Computer Engineering Rice University HoustonTX77005 United States

We demonstrate a dynamically tunable plasmonic metasurface enabled by light-tunable optical constants of a quantum material - 1T-TaS2. We observe a relative reflectance change of 10% under low-intensity incoherent ill... 详细信息

ISBN: (数字)9781957171050

ISBN: (纸本)9781557528209

关键词： Reflectivity MIM devices Lighting Lasers and electrooptics Metasurfaces Plasmons Optical materials

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Performance Evaluation of "XRPIX" Event-Driven SOI Pixel Detector for Cosmic MeV Gamma-ray Observation 38

Performance Evaluation of "XRPIX" Event-Driven SOI Pixel Det...

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38th International Cosmic Ray Conference, ICRC 2023

作者： Hashizume, Masaki Suda, Yusuke Fukazawa, Yasushi Tsuru, Takeshi Go Takeda, Ayaki Physics Program Graduate School of Advanced Science and Engineering Hiroshima University 1-3-1 Kagamiyama Higashi-Hiroshima Hiroshima Japan Kyoto University Graduate School of Science Yoshida-Honmachi Sakyo-ku Kyoto Japan University of Miyazaki Department of Technology 1-1 Gakuen Kibanadai-nishi Miyazaki Japan

Cosmic MeV gamma-ray observations are important for elucidating physics in high-energy objects such as gamma-ray bursts and active galactic nuclear jet blazars, for detecting nuclear gamma-rays in supernova explosions, and for advancing multi-messenger astronomy. However, there has been no progress since the COMPTEL detector on board the CGRO satellites in the 1990s, and a satellite for MeV gamma-ray observations is essential. Compton scattering is the dominant interaction between MeV gamma-rays and matter. The minimal way to reconstruct the arrival direction of an incident gamma-ray is to utilize both the deposit energy and hit position measured in both the scatterer and absorber, giving an event circle. The circle can be reduced to an arc if the initial direction of the Compton scattered electron is measured. Thus such an electron-tracking Compton camera is expected to improve the source sensitivity by reducing background events. Therefore, our goal is to enable more accurate Compton imaging by using an event-driven SOI pixel detector "XRPIX" as a scatterer in an electron-track Compton camera. The pixel size of XRPIX is as small as 36 um square, so it is expected to capture electron trajectories for scattering of gamma-rays of several hundred keV. In this contribution, we report on the evaluation of the depletion layer thickness of XRPIX8.5, which can be fully depleted at room temperature, the sensor response when irradiated with gamma-rays such as 662 keV of Cs-137 and 511 keV of Na-22, and a method for estimating the direction of scattered electrons. © Copyright owned by the author(s) under the terms of the Creative Commons.

关键词： Cosmology

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Observation of the symmetry-protected signature of 3-body interactions

arXiv

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arXiv 2024年

作者： Zhukas, Liudmila A. Wang, Qingfeng Katz, Or Monroe, Christopher Marvian, Iman Duke Quantum Center Departments of Electrical and Computer Engineering and Physics Duke University DurhamNC27708 United States Chemical Physics Program Institute for Physical Science and Technology University of Maryland College ParkMD United States School of Applied and Engineering Physics Cornell University IthacaNY14853 United States

Identifying and characterizing multi-body interactions in quantum processes remains a significant challenge. This is partly because 2-body interactions can produce an arbitrary time evolution, a fundamental fact often called the universality of 2-local gates in the context of quantum computing. However, when an unknown Hamiltonian respects a U(1) symmetry such as charge or particle number conservation, N-body interactions exhibit a distinct symmetry-protected signature known as the N-body phase, which fewer-body interactions cannot mimic. We develop and demonstrate an efficient technique for the detection of 3-body interactions despite the presence of unknown 2-body interactions. This technique, which takes advantage of GHZ states for phase estimation, requires probing the unitary evolution and measuring its determinant in a small subspace that scales linearly with the system size, making it an efficient approach. Copyright © 2024, The Authors. All rights reserved.

关键词： Hamiltonians

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