arXiv - PHYS - Materials Science最新文献

{"title":"Predicting of the Realizable Maximum Power Factor using the Jonker and Ioffe formulation: Al-doped ZnO Triangular Microcrystals with Graphite Inclusion Case Study","authors":"Soumya Biswas, Keshav Dabral, Saptak Majumder, Rajasekar Parasuraman, Aditya S. Dutt, Vinayak B. Kamble","doi":"arxiv-2409.09728","DOIUrl":"https://doi.org/arxiv-2409.09728","url":null,"abstract":"Among the popular TE materials, selenides and tellurides are the benchmarks\u0000of high-efficiency systems. However, for the high-temperature application (>700\u0000K), it is required to rely on the silicides and the oxides due to their\u0000exceptional thermal stability. ZnO is among the first few oxides in the field\u0000of thermoelectricity. Al-doped ZnO is a proven material for its\u0000high-temperature thermoelectric applications. However, the high grain boundary\u0000resistance limits further improvement of the efficiency of this oxide.\u0000Band-engineering, band-modification is a successful approach in lowering the\u0000grain boundary resistance. The addition of graphite and graphite-based\u0000materials at the grain boundaries is shown to serve this purpose. In this work,\u0000graphite powder is added in varying proportions to Al-doped ZnO triangular\u0000microcrystals. Thus, prepared materials are characterized to confirm the\u0000formation and investigate the nature of interface, morphology, etc. TE\u0000parameters such as electrical conductivity, Seebeck coefficient, and thermal\u0000conductivity of those materials also have been measured. The theoretical\u0000calculation of TE efficiency zT often differs from the actual experimental\u0000results due to the wide range of preparation methods, leading to changes in\u0000porosity, the nature and density defects, and several other factors. In this\u0000paper, an effort has been made to estimate the maximum achievable power factor\u0000(PFmax) from the measured TE parameters of this set of samples by the Jonker\u0000and Ioffe analysis. Based on the predicted PFmax, an appropriate material\u0000composition has been identified to achieve that same. Subsequently, including\u0000the measured parameters the TE efficiency (zT) is calculated. Further, a sudden\u0000dip observed in the thermal conductivity at the high-temperature range (625 K -\u00001000 K) of the prepared undoped ZnO graphite composite is investigated in this\u0000paper.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269696","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}

{"title":"Machine learning assisted screening of metal binary alloys for anode materials","authors":"Xingyue Shi, Linming Zhou, Yuhui Huang, Yongjun Wu, Zijian Hong","doi":"arxiv-2409.09583","DOIUrl":"https://doi.org/arxiv-2409.09583","url":null,"abstract":"In the dynamic and rapidly advancing battery field, alloy anode materials are\u0000a focal point due to their superior electrochemical performance. Traditional\u0000screening methods are inefficient and time-consuming. Our research introduces a\u0000machine learning-assisted strategy to expedite the discovery and optimization\u0000of these materials. We compiled a vast dataset from the MP and AFLOW databases,\u0000encompassing tens of thousands of alloy compositions and properties. Utilizing\u0000a CGCNN, we accurately predicted the potential and specific capacity of alloy\u0000anodes, validated against experimental data. This approach identified\u0000approximately 120 low potential and high specific capacity alloy anodes\u0000suitable for various battery systems including Li, Na, K, Zn, Mg, Ca, and\u0000Al-based. Our method not only streamlines the screening of battery anode\u0000materials but also propels the advancement of battery material research and\u0000innovation in energy storage technology.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268230","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}

{"title":"High-order Anharmonic Scattering and Wide-Temperature-Range Glassy Thermal Transport in Crystalline CsCu$_4$Se$_3$","authors":"Jincheng Yue, Yanhui Liu, Jiongzhi Zheng","doi":"arxiv-2409.09594","DOIUrl":"https://doi.org/arxiv-2409.09594","url":null,"abstract":"Understanding lattice dynamics and thermal transport in crystalline compounds\u0000with intrinsically low lattice thermal conductivity ($kappa_L$) is crucial in\u0000condensed matter physics. In this work, we investigate the lattice thermal\u0000conductivity of crystalline CsCu$_4$Se$_3$ by coupling first-principles\u0000anharmonic lattice dynamics with a unified theory of thermal transport. We\u0000consider the effects of both cubic and quartic anharmonicity on phonon\u0000scattering and energy shifts, as well as the diagonal and off-diagonal terms of\u0000heat flux operators. Our results reveal that the vibrational properties of\u0000CsCu$_4$Se$_3$ are characterized by strong anharmonicity and wave-like phonon\u0000tunneling. In particular, the strong three- and four-phonon scattering induced\u0000by Cu atoms significantly suppresses particle-like propagation while enhancing\u0000wave-like tunneling. Moreover, the coherence-driven conductivity dominates the\u0000total thermal conductivity along the $z$-axis, leading to an anomalous,\u0000wide-temperature-range (100-700 K) glassy-like thermal transport. Importantly,\u0000the significant coherence contribution, resulting from the coupling of distinct\u0000vibrational eigenstates, facilitates efficient thermal transport across layers,\u0000sharply contrasting with traditional layered materials. Finally, we established\u0000a criterion linking anharmonic scattering to the frequency differences between\u0000eigenstates, which effectively explains the non-monotonic temperature\u0000dependence of coherence thermal conductivity. Our work not only reveals the\u0000impact of higher-order anharmonic self-energies in crystalline CsCu$_4$Se$_3$,\u0000but also examines the dynamic evolution of wave-like thermal conductivity,\u0000providing insights into the microscopic mechanisms driving anomalous heat\u0000transport.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268229","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}

{"title":"Crystal Structure Determination via Inverse EXAFS Analysis: A Comparative Study Utilizing the Demeter Software Package","authors":"Osman Murat Ozkendir","doi":"arxiv-2409.09693","DOIUrl":"https://doi.org/arxiv-2409.09693","url":null,"abstract":"This study introduces a novel approach for crystal structure analysis,\u0000utilizing Inverse EXAFS Analysis (IEA). To assess the reliability of IEA, we\u0000applied it to various experimentally studied materials, including LiCrO2 and\u0000CuFeO2. Our findings demonstrate that IEA offers a promising alternative to\u0000traditional techniques like XRD, particularly in cases where instrumentation or\u0000crystal structure defects pose challenges. IEA effectively revealed the crystal\u0000structures of both LiCrO2 and CuFeO2, demonstrating its ability to accurately\u0000characterize complex materials. The technique's potential to enhance XAFS data\u0000analysis is significant, providing researchers with a valuable tool for crystal\u0000structure determination. Future developments in IEA could further expand its\u0000capabilities and make it a more accessible and efficient method for materials\u0000scientists.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268227","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}

{"title":"Growth-Induced Unconventional Magnetic Anisotropy in Co/Fullerene (C60) Bilayer Systems; Insights from a Two-Grain Stoner-Wohlfarth Model","authors":"Sonia Kaushik, Rakhul Raj, Pooja Gupta, R Venkatesh, Andrei Chumakov, Matthias Schwartzkopf, V Raghavendra Reddy, Dileep Kumar","doi":"arxiv-2409.10569","DOIUrl":"https://doi.org/arxiv-2409.10569","url":null,"abstract":"Organic spintronics has drawn the interest of the science community due to\u0000various applications in spin-valve devices. However, an efficient\u0000room-temperature Organic Spin Valve device has not been experimentally realized\u0000due to the complicated spin transport at the metal-organic interfaces. The\u0000present study focuses on a comprehensive understanding of the interfacial\u0000properties essential for advancing device performance and functionality. The\u0000structural and magnetic properties of the ultra-thin Cobalt (Co) films\u0000deposited on the fullerene (C60) layer are studied to investigate the origin of\u0000magnetic anisotropy in the metal-organic bilayer structures. Due to the\u0000mechanical softness of C60, penetration of ferromagnetic Co atoms inside the\u0000C60 film is confirmed by the X-ray reflectivity and Secondary Ion Mass\u0000Spectroscopy measurements. Grazing incidence small-angle X-ray scattering and\u0000atomic force microscopy provided information regarding the structural and\u0000morphological properties of the Co/C60 bilayers, angular dependent\u0000Magneto-optic Kerr effect measurements with varying Co layer thickness provided\u0000information about the growth-induced uniaxial magnetic anisotropy. In contrast\u0000to the inorganic silicon substrates, magnetic anisotropy in Co film tends to\u0000develop at 25 {AA} thickness on the C60 layer, which further increases with\u0000the thickness of Cobalt. The anomalous behavior in coercivity and remanence\u0000variation along the nominal hard axis is explained by a two-grain\u0000Stoner-Wohlfarth model with intergranular exchange coupling. It is further\u0000confirmed by a non-uniform spatial distribution of magnetic domains\u0000investigated through Kerr microscopy. These anomalies could be attributed to\u0000the distribution of magneto-crystalline anisotropy and inhomogeneous strain\u0000caused by the formation of a diffused layer at the Co/C60 interface.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268082","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}

{"title":"Elastic moduli and thermal conductivity of quantum materials at finite temperature","authors":"Dylan A. Folker, Zekun Chen, Giuseppe Barbalinardo, Florian Knoop, Davide Donadio","doi":"arxiv-2409.09551","DOIUrl":"https://doi.org/arxiv-2409.09551","url":null,"abstract":"We describe a theoretical and computational approach to calculate the\u0000vibrational, elastic, and thermal properties of materials from the\u0000low-temperature quantum regime to the high-temperature anharmonic regime. This\u0000approach is based on anharmonic lattice dynamics and the Boltzmann transport\u0000equation. It relies on second and third-order force constant tensors estimated\u0000by fitting temperature-dependent empirical potentials (TDEP) from path-integral\u0000quantum simulations with a first-principles machine learning Hamiltonian. The\u0000temperature-renormalized harmonic force constants are used to calculate the\u0000elastic moduli and the phonon modes of materials. Harmonic and anharmonic force\u0000constants are combined to solve the phonon Boltzmann transport equation to\u0000compute the lattice thermal conductivity. We demonstrate the effectiveness of\u0000this approach on bulk crystalline silicon in the temperature range from 50 to\u00001200~K, showing substantial improvement in the prediction of the temperature\u0000dependence of the target properties compared to experiments.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268348","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}

{"title":"Representing Born effective charges with equivariant graph convolutional neural networks","authors":"Alex Kutana, Koji Shimizu, Satoshi Watanabe, Ryoji Asahi","doi":"arxiv-2409.08940","DOIUrl":"https://doi.org/arxiv-2409.08940","url":null,"abstract":"Graph convolutional neural networks have been instrumental in machine\u0000learning of material properties. When representing tensorial properties,\u0000weights and descriptors of a physics-informed network must obey certain\u0000transformation rules to ensure the independence of the property on the choice\u0000of the reference frame. Here we explicitly encode such properties using an\u0000equivariant graph convolutional neural network. The network respects rotational\u0000symmetries of the crystal throughout by using equivariant weights and\u0000descriptors and provides a tensorial output of the target value. Applications\u0000to tensors of atomic Born effective charges in diverse materials including\u0000perovskite oxides, Li3PO4, and ZrO2, are demonstrated, and good performance and\u0000generalization ability is obtained.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268349","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}

{"title":"Native defects and impurities in talcum quasi-2D layers","authors":"Gellért Dolecsek, Joel Davidsson, Viktor Ivády","doi":"arxiv-2409.09132","DOIUrl":"https://doi.org/arxiv-2409.09132","url":null,"abstract":"Layered semiconductors have recently emerged as capable host materials for\u0000novel quantum applications ranging from phonics to sensing. Most studies have\u0000focused on artificial layered materials, such as hexagonal boron nitride and\u0000transitional dichalcogenides. Natural layered materials, such as talc and other\u0000silicates, have remained largely unexplored despite their desirable properties,\u0000e.g, wide direct bandgap, low concentration of optically active defects, and\u0000low abundance of nuclear spins. In this article, we carry out an extensive\u0000computational study on pristine and defected talcum layers and discuss their\u0000potential applications. After establishing the properties of bulk talc, we\u0000study the electronic structure, charge states, spin and optical properties of\u0000vacancy defects, metal, metalloid, and non-metallic impurities. We identify\u0000several color centers, electron paramagnetic resonance (EPR) centers, potential\u0000spin quantum bits, and dopants. These findings advance our understanding of\u0000defected talcum layers and point toward potential applications in quantum\u0000technologies.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268347","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}

{"title":"Realizing tunable Fermi level in SnTe by defect control","authors":"Bamidele Oluwagbenga Onipede, Matthew Metcalf, Nisha Fletcher, Hui Cai","doi":"arxiv-2409.08515","DOIUrl":"https://doi.org/arxiv-2409.08515","url":null,"abstract":"The tuning of the Fermi level in tin telluride, a topological crystalline\u0000insulator, is essential for accessing its unique surface states and optimizing\u0000its electronic properties for applications such as spintronics and quantum\u0000computing. In this study, we demonstrate that the Fermi level in tin telluride\u0000can be effectively modulated by controlling the tin concentration during\u0000chemical vapor deposition synthesis. By introducing tin-rich conditions, we\u0000observed a blue shift in the X-ray photoelectron spectroscopy core-level peaks\u0000of both tin and tellurium, indicating an upward shift in the Fermi level. This\u0000shift is corroborated by a decrease in work function values measured via\u0000ultraviolet photoelectron spectroscopy, confirming the suppression of Sn\u0000vacancies. Our findings provide a low-cost, scalable method to achieve tunable\u0000Fermi levels in tin telluride, offering a significant advancement in the\u0000development of materials with tailored electronic properties for\u0000next-generation technological applications.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268351","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}

{"title":"Hydrogen and Deuterium Tunneling in Niobium","authors":"Abdulaziz Abogoda, W. A. Shelton, I. Vekhter, J. A. Sauls","doi":"arxiv-2409.09014","DOIUrl":"https://doi.org/arxiv-2409.09014","url":null,"abstract":"We use density functional methods to identify the atomic configurations of H\u0000and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the\u0000double-well potential for O-H and O-D impurities, wave functions, and tunnel\u0000splittings for H and D atoms. Our results are in agreement with those obtained\u0000from analysis of heat capacity and neutron scattering measurements on Nb with\u0000low concentrations of O-H and O-D.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268350","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}