arXiv - PHYS - Materials Science最新文献_第6页

Low temperature ferroelectric state in strontium titanate microcrystals using in situ multi-reflection Bragg coherent X-ray diffraction imaging 利用原位多反射布拉格相干 X 射线衍射成像研究钛酸锶微晶的低温铁电状态

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07595

David Yang, Sung Soo Ha, Sungwook Choi, Jialun Liu, Daniel Treuherz, Nan Zhang, Zheyi An, Hieu Minh Ngo, Muhammad Mahmood Nawaz, Ana F. Suzana, Longlong Wu, Gareth Nisbet, Daniel G. Porter, Hyunjung Kim, Ian K. Robinson

{"title":"Low temperature ferroelectric state in strontium titanate microcrystals using in situ multi-reflection Bragg coherent X-ray diffraction imaging","authors":"David Yang, Sung Soo Ha, Sungwook Choi, Jialun Liu, Daniel Treuherz, Nan Zhang, Zheyi An, Hieu Minh Ngo, Muhammad Mahmood Nawaz, Ana F. Suzana, Longlong Wu, Gareth Nisbet, Daniel G. Porter, Hyunjung Kim, Ian K. Robinson","doi":"arxiv-2409.07595","DOIUrl":"https://doi.org/arxiv-2409.07595","url":null,"abstract":"Strontium titanate is a classic quantum paraelectric oxide material that has\u0000been widely studied in bulk and thin films. It exhibits a well-known\u0000cubic-to-tetragonal antiferrodistortive phase transition at 105 K,\u0000characterized by the rotation of oxygen octahedra. A possible second phase\u0000transition at lower temperature is suppressed by quantum fluctuations,\u0000preventing the onset of ferroelectric order. However, recent studies have shown\u0000that ferroelectric order can be established at low temperatures by inducing\u0000strain and other means. Here, we used in situ multi-reflection Bragg coherent\u0000X-ray diffraction imaging to measure the strain and rotation tensors for two\u0000strontium titanate microcrystals at low temperature. We observe strains induced\u0000by dislocations and inclusion-like impurities in the microcrystals. Based on\u0000radial magnitude plots, these strains increase in magnitude and spread as the\u0000temperature decreases. Pearson's correlation heatmaps show a structural\u0000transition at 50 K, which we associate with the formation of a low-temperature\u0000ferroelectric phase in the presence of strain. We do not observe any change in\u0000local strains associated with the tetragonal phase transition at 105 K.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation 通过化学装饰实现电学和光学特性可调的二维 T 型碳 2-(111) 结构：第一原理研究

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07329

Haifang Cai, Zhiwen Duan, Douglas S. Galvao, Kun Cai

引用次数: 0

Sensitivity of Multislice Electron Ptychography to Point Defects: A Case Study in SiC 多层电子层析成像对点缺陷的敏感性：碳化硅案例研究

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07663

Aaditya Bhat, Colin Gilgenbach, Junghwa Kim, James LeBeau

引用次数: 0

Comparison of intermediate-range order in GeO$_2$ glass: molecular dynamics using machine-learning interatomic potential vs. reverse Monte Carlo fitting to experimental data GeO$_2$ 玻璃中的中程阶：使用机器学习原子间势的分子动力学与实验数据的反向蒙特卡洛拟合的比较

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.06982

Kenta Matsutani, Shusuke Kasamatsu, Takeshi Usuki

{"title":"Comparison of intermediate-range order in GeO$_2$ glass: molecular dynamics using machine-learning interatomic potential vs. reverse Monte Carlo fitting to experimental data","authors":"Kenta Matsutani, Shusuke Kasamatsu, Takeshi Usuki","doi":"arxiv-2409.06982","DOIUrl":"https://doi.org/arxiv-2409.06982","url":null,"abstract":"The short and intermediate-range order in GeO$_2$ glass are investigated by\u0000molecular dynamics using machine-learning interatomic potential trained on ab\u0000initio calculation data and compared with reverse Monte Carlo fitting of\u0000neutron diffraction data. To characterize the structural differences in each\u0000model, the total/partial structure factors, coordination number, ring size and\u0000shape distributions, and persistent homology analysis were performed. These\u0000results show that although the two approaches yield similar two-body\u0000correlations, they can lead to three-dimensional models with very different\u0000short and intermediate-range ordering. A clear difference was observed\u0000especially in the ring distributions; RMC models exhibit a broad distribution\u0000in the ring size distribution, while neural network potential molecular\u0000dynamics yield much narrower ring distributions. This confirms that the density\u0000functional approximation in the ab initio calculations determines the preferred\u0000network assembly more strictly than RMC with simple coordination constraints\u0000and neutron diffraction data with isotope substitution.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

New approach for obtaining ceramic NASICON (Na$_3$Zr$_2$ (SiO$_4$)$_2$PO$_4$) films sintered in situ by a sol-gel method, using spray deposition and Near-Infra Red Sintering 利用喷雾沉积和近红外烧结技术，采用溶胶-凝胶法就地烧结获得 NASICON（Na$_3$Zr$_2$ (SiO$_4$)$_2$PO$_4$）陶瓷膜的新方法

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07436

Rafael Marti VallsSwansea University, Rebecca GriffinSwansea UniversityThe University of Bath, Anne SawhneySwansea University, Celina Domingos-DlofoSwansea University, Tom DunlopSwansea University, Sam ReisSwansea University, Peter J. HollimanSwansea University, Jenny BakerSwansea UniversityThe University of Bath

引用次数: 0

Voltage Mining for (De)lithiation-stabilized Cathodes and a Machine Learning Model for Li-ion Cathode Voltage 锂化稳定阴极的电压挖掘和锂离子阴极电压的机器学习模型

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.06921

Haoming Howard Li, Qian Chen, Gerbrand Ceder, Kristin A. Persson

{"title":"Voltage Mining for (De)lithiation-stabilized Cathodes and a Machine Learning Model for Li-ion Cathode Voltage","authors":"Haoming Howard Li, Qian Chen, Gerbrand Ceder, Kristin A. Persson","doi":"arxiv-2409.06921","DOIUrl":"https://doi.org/arxiv-2409.06921","url":null,"abstract":"Advances in lithium-metal anodes have inspired interest in discovery of\u0000Li-free cathodes, most of which are natively found in their charged state. This\u0000is in contrast to today's commercial lithium-ion battery cathodes, which are\u0000more stable in their discharged state. In this study, we combine calculated\u0000cathode voltage information from both categories of cathode materials, covering\u00005577 and 2423 total unique structure pairs, respectively. The resulting voltage\u0000distributions with respect to the redox pairs and anion types for both classes\u0000of compounds emphasize design principles for high-voltage cathodes, which favor\u0000later Period 4 transition metals in their higher oxidation states and more\u0000electronegative anions like fluorine or polyaion groups. Generally, cathodes\u0000that are found in their charged, delithiated state are shown to exhibit\u0000voltages lower than those that are most stable in their lithiated state, in\u0000agreement with thermodynamic expectations. Deviations from this trend are found\u0000to originate from different anion distributions between redox pairs. In\u0000addition, a machine learning model for voltage prediction based on chemical\u0000formulae is constructed, and shows state-of-the-art performance when compared\u0000to two established composition-based ML models for materials properties\u0000predictions, Roost and CrabNet.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224524","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Self-consistent electron lifetimes for electron-phonon scattering 电子-声子散射的自洽电子寿命

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07404

Jae-Mo Lihm, Samuel Poncé, Cheol-Hwan Park

引用次数: 0

Twin branching in shape memory alloys: a 1D continuum model with energy dissipation effects 形状记忆合金中的孪生分支：具有能量耗散效应的一维连续模型

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07382

Stanislaw Stupkiewicz, Seyedshoja Amini, Mohsen Rezaee-Hajidehi

引用次数: 0

Sub-nanometer-thick native sp2 carbon on oxidized diamond surfaces 氧化金刚石表面亚纳米厚的原生 Sp2 碳

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.06934

Ricardo Vidrio, Cesar Saucedo, Vincenzo Lordi, Shimon Kolkowitz, Keith G. Ray, Robert J. Hamers, Jennifer T. Choy

{"title":"Sub-nanometer-thick native sp2 carbon on oxidized diamond surfaces","authors":"Ricardo Vidrio, Cesar Saucedo, Vincenzo Lordi, Shimon Kolkowitz, Keith G. Ray, Robert J. Hamers, Jennifer T. Choy","doi":"arxiv-2409.06934","DOIUrl":"https://doi.org/arxiv-2409.06934","url":null,"abstract":"Oxygen-terminated diamond has a wide breadth of applications, which include\u0000stabilizing near-surface color centers, semiconductor devices, and biological\u0000sensors. Despite the vast literature on characterizing functionalization groups\u0000on diamond, the chemical composition on the shallowest portion of the surface\u0000(< 1 nm) is challenging to probe with conventional techniques like XPS and\u0000FTIR. In this work, we demonstrate the use of angle-resolved XPS to probe the\u0000first ten nanometers of (100) single-crystalline diamond, showing the changes\u0000of the oxygen functional groups and the allotropes of carbon with respect to\u0000depth. With the use of consistent peak-fitting methods, the peak identities and\u0000relative peak binding energies were identified for sp2 carbon, ether, hydroxyl,\u0000carbonyl, and C-H groups. For the oxygen-terminated sample, we also quantified\u0000the thickness of the sp2 carbon layer situated on top of the bulk sp3 diamond\u0000bonded carbon to be 0.4 $pm$ 0.1 nm, based on the analysis of the Auger\u0000electron spectra and D-parameter calculations. These results indicate that the\u0000majority of the oxygen is bonded to the sp2 carbon layer on the diamond, and\u0000not directly on the sp3 diamond bonded carbon.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142187919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Systematic discovery of new nano-scale metastable intermetallic eutectic phases in laser rapid solidified Aluminum-Germanium alloy 在激光快速凝固铝锗合金中系统发现新的纳米级可转移金属间共晶相

arXiv - PHYS - Materials Science Pub Date : 2024-09-11 DOI: arxiv-2409.07648

Arkajit Ghosh, Wenqian Wu, Tao Ma, Ashwin J. Shahani, Jian Wang, Amit Misra

{"title":"Systematic discovery of new nano-scale metastable intermetallic eutectic phases in laser rapid solidified Aluminum-Germanium alloy","authors":"Arkajit Ghosh, Wenqian Wu, Tao Ma, Ashwin J. Shahani, Jian Wang, Amit Misra","doi":"arxiv-2409.07648","DOIUrl":"https://doi.org/arxiv-2409.07648","url":null,"abstract":"Laser surface remelting of as-cast Al-Ge eutectic alloy is shown to produce\u0000ultrafine lamellar eutectic morphology with interlamellar spacing refined up to\u0000~60 nm and composed of FCC Al solid solution and unusual AlxGey intermetallic\u0000phases that do not form during near-equilibrium solidification. The\u0000microstructures are characterized and analyzed using a combination of selected\u0000area electron diffraction, high-resolution scanning transmission electron\u0000microscopy, energy dispersive X-ray spectroscopy to obtain high-resolution\u0000elemental maps, and atomistic modeling using density functional theory followed\u0000by atomic-scale image simulation. Depending on the local solidification\u0000conditions, the crystallography of the AlxGey intermetallic phases in the\u0000eutectic microstructure is either monoclinic (C 2/c) or monoclinic (P 21), with\u0000high densities of defects in both cases. This is in sharp contrast to the\u0000as-cast alloys that showed nominally pure Al and Ge phases with significant\u0000solute partitioning and equilibrium FCC and diamond cubic crystal structures,\u0000respectively. Corresponding kinetic phase diagrams are proposed to interpret\u0000the evolution of nano-lamellar eutectic morphologies with equilibrium Al and\u0000metastable AlxGey phases, and to explain increased solid solubility in the Al\u0000phases manifested by precipitation of ultrafine clusters of Ge. The reasons for\u0000the formation of these metastable eutectics under laser rapid solidification\u0000are discussed from the perspective of the competitive growth criterion.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0