arXiv - PHYS - Materials Science最新文献

Sampling Latent Material-Property Information From LLM-Derived Embedding Representations 从 LLM 衍生的嵌入表征中抽取潜在材料属性信息

arXiv - PHYS - Materials Science Pub Date : 2024-09-18 DOI: arxiv-2409.11971

Luke P. J. Gilligan, Matteo Cobelli, Hasan M. Sayeed, Taylor D. Sparks, Stefano Sanvito

引用次数: 0

Smart Data-Driven GRU Predictor for SnO$_2$ Thin films Characteristics 智能数据驱动的 SnO$_2$ 薄膜特性 GRU 预测器

arXiv - PHYS - Materials Science Pub Date : 2024-09-18 DOI: arxiv-2409.11782

Faiza Bouamra, Mohamed Sayah, Labib Sadek Terrissa, Noureddine Zerhouni

{"title":"Smart Data-Driven GRU Predictor for SnO$_2$ Thin films Characteristics","authors":"Faiza Bouamra, Mohamed Sayah, Labib Sadek Terrissa, Noureddine Zerhouni","doi":"arxiv-2409.11782","DOIUrl":"https://doi.org/arxiv-2409.11782","url":null,"abstract":"In material physics, characterization techniques are foremost crucial for\u0000obtaining the materials data regarding the physical properties as well as\u0000structural, electronics, magnetic, optic, dielectric, and spectroscopic\u0000characteristics. However, for many materials, ensuring availability and safe\u0000accessibility is not always easy and fully warranted. Moreover, the use of\u0000modeling and simulation techniques need a lot of theoretical knowledge, in\u0000addition of being associated to costly computation time and a great complexity\u0000deal. Thus, analyzing materials with different techniques for multiple samples\u0000simultaneously, still be very challenging for engineers and researchers. It is\u0000worth noting that although of being very risky, X-ray diffraction is the well\u0000known and widely used characterization technique which gathers data from\u0000structural properties of crystalline 1d, 2d or 3d materials. We propose in this\u0000paper, a Smart GRU for Gated Recurrent Unit model to forcast structural\u0000characteristics or properties of thin films of tin oxide SnO$_2$(110). Indeed,\u0000thin films samples are elaborated and managed experimentally and the collected\u0000data dictionary is then used to generate an AI -- Artificial Intelligence --\u0000GRU model for the thin films of tin oxide SnO$_2$(110) structural property\u0000characterization.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268214","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

Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning 通过主动学习加快强非谐材料机器学习原子间位势的训练并提高其可靠性

arXiv - PHYS - Materials Science Pub Date : 2024-09-18 DOI: arxiv-2409.11808

Kisung Kang, Thomas A. R. Purcell, Christian Carbogno, Matthias Scheffler

{"title":"Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning","authors":"Kisung Kang, Thomas A. R. Purcell, Christian Carbogno, Matthias Scheffler","doi":"arxiv-2409.11808","DOIUrl":"https://doi.org/arxiv-2409.11808","url":null,"abstract":"Molecular dynamics (MD) employing machine-learned interatomic potentials\u0000(MLIPs) serve as an efficient, urgently needed complement to ab initio\u0000molecular dynamics (aiMD). By training these potentials on data generated from\u0000ab initio methods, their averaged predictions can exhibit comparable\u0000performance to ab initio methods at a fraction of the cost. However,\u0000insufficient training sets might lead to an improper description of the\u0000dynamics in strongly anharmonic materials, because critical effects might be\u0000overlooked in relevant cases, or only incorrectly captured, or hallucinated by\u0000the MLIP when they are not actually present. In this work, we show that an\u0000active learning scheme that combines MD with MLIPs (MLIP-MD) and uncertainty\u0000estimates can avoid such problematic predictions. In short, efficient MLIP-MD\u0000is used to explore configuration space quickly, whereby an acquisition function\u0000based on uncertainty estimates and on energetic viability is employed to\u0000maximize the value of the newly generated data and to focus on the most\u0000unfamiliar but reasonably accessible regions of phase space. To verify our\u0000methodology, we screen over 112 materials and identify 10 examples experiencing\u0000the aforementioned problems. Using CuI and AgGaSe$_2$ as archetypes for these\u0000problematic materials, we discuss the physical implications for strongly\u0000anharmonic effects and demonstrate how the developed active learning scheme can\u0000address these issues.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268168","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

Anionic disorder and its impact on the surface electronic structure of oxynitride photoactive semiconductors 阴离子无序及其对氧氮化物光活性半导体表面电子结构的影响

arXiv - PHYS - Materials Science Pub Date : 2024-09-18 DOI: arxiv-2409.11825

Anna Hartl, Ján Minár, Procopios Constantinou, Vladimir Roddatis, Fatima Alarab, Arnold M. Müller, Christof Vockenhuber, Thorsten Schmitt, Daniele Pergolesi, Thomas Lippert Vladimir N. Strocov, Nick A. Shepelin

{"title":"Anionic disorder and its impact on the surface electronic structure of oxynitride photoactive semiconductors","authors":"Anna Hartl, Ján Minár, Procopios Constantinou, Vladimir Roddatis, Fatima Alarab, Arnold M. Müller, Christof Vockenhuber, Thorsten Schmitt, Daniele Pergolesi, Thomas Lippert Vladimir N. Strocov, Nick A. Shepelin","doi":"arxiv-2409.11825","DOIUrl":"https://doi.org/arxiv-2409.11825","url":null,"abstract":"The conversion of solar energy into chemical energy, stored in the form of\u0000hydrogen, bears enormous potential as a sustainable fuel for powering emerging\u0000technologies. Photoactive oxynitrides are promising materials for splitting\u0000water into molecular oxygen and hydrogen. However, one of the issues limiting\u0000widespread commercial use of oxynitrides is the degradation during operation.\u0000While recent studies have shown the loss of nitrogen, its relation to the\u0000reduced efficiency has not been directly and systematically addressed with\u0000experiments. In this study, we demonstrate the impact of the anionic\u0000stoichiometry of BaTaO$_x$N$_y$ on its electronic structure and functional\u0000properties. Through experimental ion scattering, electron microscopy, and\u0000photoelectron spectroscopy investigations, we determine the anionic composition\u0000ranging from the bulk towards the surface of BaTaO$_x$N$_y$ thin films. This\u0000further serves as input for band structure computations modeling the\u0000substitutional disorder of the anion sites. Combining our experimental and\u0000computational approaches, we reveal the depth-dependent elemental composition\u0000of oxynitride films, resulting in downward band bending and the loss of\u0000semiconducting character towards the surface. Extending beyond idealized\u0000systems, we demonstrate the relation between the electronic properties of real\u0000oxynitride photoanodes and their performance, providing guidelines for\u0000engineering highly efficient photoelectrodes and photocatalysts for clean\u0000hydrogen production.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268167","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

Hybridization gap approaching the two-dimensional limit of topological insulator Bi$_x$Sb$_{1-x}$ 拓扑绝缘体 Bi$_x$Sb$_{1-x}$ 接近二维极限的杂化间隙

arXiv - PHYS - Materials Science Pub Date : 2024-09-18 DOI: arxiv-2409.11705

Paul Corbae, Aaron N. Engel, Jason T. Dong, Wilson J. Yánez-Parreño, Donghui Lu, Makoto Hashimoto, Alexei Fedorov, Christopher J. Palmstrøm

{"title":"Hybridization gap approaching the two-dimensional limit of topological insulator Bi$_x$Sb$_{1-x}$","authors":"Paul Corbae, Aaron N. Engel, Jason T. Dong, Wilson J. Yánez-Parreño, Donghui Lu, Makoto Hashimoto, Alexei Fedorov, Christopher J. Palmstrøm","doi":"arxiv-2409.11705","DOIUrl":"https://doi.org/arxiv-2409.11705","url":null,"abstract":"Bismuth antimony alloys (Bi$_x$Sb$_{1-x}$) provide a tuneable materials\u0000platform to study topological transport and spin-polarized surface states\u0000resulting from the nontrivial bulk electronic structure. In the two-dimensional\u0000limit, it is a suitable system to study the quantum spin Hall effect. In this\u0000work we grow epitaxial, single orientation thin films of Bi$_x$Sb$_{1-x}$ on an\u0000InSb(111)B substrate down to two bilayers where hybridization effects should\u0000gap out the topological surface states. Supported by a tight-binding model,\u0000spin- and angle-resolved photoemission spectroscopy data shows pockets at the\u0000Fermi level from the topological surface states disappear as the bulk gap\u0000increases from confinement. Evidence for a gap opening in the topological\u0000surface states is shown in the ultrathin limit. Finally, we observe\u0000spin-polarization approaching unity from the topological surface states in 10\u0000bilayer films. The growth and characterization of ultrathin Bi$_x$Sb$_{1-x}$\u0000alloys suggest ultrathin films of this material system can be used to study\u0000two-dimensional topological physics as well as applications such as topological\u0000devices, low power electronics, and spintronics.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268212","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

Observation of atomically displacive transformation out of the boundary-reconstructive phase competition 观察脱离边界-重组阶段竞争的原子位移转变

arXiv - PHYS - Materials Science Pub Date : 2024-09-17 DOI: arxiv-2409.10945

Qingqi Zeng, Zhiwei Du, Xiaolei Han, Binbin Wang, Guangheng Wu, Enke Liu

{"title":"Observation of atomically displacive transformation out of the boundary-reconstructive phase competition","authors":"Qingqi Zeng, Zhiwei Du, Xiaolei Han, Binbin Wang, Guangheng Wu, Enke Liu","doi":"arxiv-2409.10945","DOIUrl":"https://doi.org/arxiv-2409.10945","url":null,"abstract":"During the phase transitions, diverse states evolve with multiplex phenomena\u0000arising from the critical competition. In this study, a displacive martensitic\u0000transformation with a lattice shear distortion was unexpectedly observed at the\u0000reconstructive phase boundary that usually connects multiple phases without\u0000crystallographic relation, in a Ni-Co-Mn-V all-d-metal alloy system.\u0000Experiments and theoretical calculations suggest that the parent phase becomes\u0000increasingly unstable when approaching the phase boundary. The\u0000lattice-distorted transformation with moderate first-order nature survives due\u0000to the critical phase competition from the structural frustration, in which the\u0000comparable energy and the diminished formation preference of different phases\u0000emerge. In this critical state, the phase selection including the martensitic\u0000phase transformation can be tuned by external fields such as rapid cooling,\u0000annealing and magnetic field. Our research reveals a novel manner to\u0000destabilize the parent phase, through which one could attain new functional\u0000materials based on the phase transitions.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268218","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 High-Dimensional Neural Network Potential for Co$_3$O$_4$ Co$_3$O$_4$ 的高维神经网络潜力

arXiv - PHYS - Materials Science Pub Date : 2024-09-17 DOI: arxiv-2409.11037

Amir Omranpour, Jörg Behler

{"title":"A High-Dimensional Neural Network Potential for Co$_3$O$_4$","authors":"Amir Omranpour, Jörg Behler","doi":"arxiv-2409.11037","DOIUrl":"https://doi.org/arxiv-2409.11037","url":null,"abstract":"The Co$_3$O$_4$ spinel is an important material in oxidation catalysis. Its\u0000properties under catalytic conditions, i.e., at finite temperatures, can be\u0000studied by molecular dynamics simulations, which critically depend on an\u0000accurate description of the atomic interactions. Due to the high complexity of\u0000Co$_3$O$_4$, which is related to the presence of multiple oxidation states of\u0000the cobalt ions, to date textit{ab initio} methods have been essentially the\u0000only way to reliably capture the underlying potential energy surface, while\u0000more efficient atomistic potentials are very challenging to construct.\u0000Consequently, the accessible length and time scales of computer simulations of\u0000systems containing Co$_3$O$_4$ are still severely limited. Rapid advances in\u0000the development of modern machine learning potentials (MLPs) trained on\u0000electronic structure data now make it possible to bridge this gap. In this\u0000work, we employ a high-dimensional neural network potential (HDNNP) to\u0000construct a MLP for bulk Co$_3$O$_4$ spinel based on density functional theory\u0000calculations. After a careful validation of the potential, we compute various\u0000structural, vibrational, and dynamical properties of the Co$_3$O$_4$ spinel\u0000with a particular focus on its temperature-dependent behavior, including the\u0000thermal expansion coefficient.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268216","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

Structure evolution path of ferroelectric hafnium zirconium oxide nanocrystals under in-situ biasing 原位偏压下铁电氧化铪锆纳米晶体的结构演化路径

arXiv - PHYS - Materials Science Pub Date : 2024-09-17 DOI: arxiv-2409.11217

Yunzhe Zheng, Heng Yu, Tianjiao Xin, Kan-Hao Xue, Yilin Xu, Zhaomeng Gao, Cheng Liu, Qiwendong Zhao, Yonghui Zheng, Xiangshui Miao, Yan Cheng

{"title":"Structure evolution path of ferroelectric hafnium zirconium oxide nanocrystals under in-situ biasing","authors":"Yunzhe Zheng, Heng Yu, Tianjiao Xin, Kan-Hao Xue, Yilin Xu, Zhaomeng Gao, Cheng Liu, Qiwendong Zhao, Yonghui Zheng, Xiangshui Miao, Yan Cheng","doi":"arxiv-2409.11217","DOIUrl":"https://doi.org/arxiv-2409.11217","url":null,"abstract":"Fluorite-type $mathrm{HfO_2}$-based ferroelectric (FE) oxides have rekindled\u0000interest in FE memories due to their compatibility with silicon processing and\u0000potential for high-density integration. The polarization characteristics of FE\u0000devices are governed by the dynamics of metastable domain structure evolution.\u0000Insightful design of FE devices for encoding and storage necessitates a\u0000comprehensive understanding of the internal structural evolution. Here, we\u0000demonstrate the evolution of domain structures through a transient polar\u0000orthorhombic (O)-$Pmn2_1$-like configuration via $in$-$situ$ biasing on\u0000$mathrm{TiN/Hf_{0.5}Zr_{0.5}O_2/TiN}$ capacitors within spherical\u0000aberration-corrected transmission electron microscope, combined with\u0000theoretical calculations. Furthermore, it is directly evidenced that the non-FE\u0000O-$Pbca$ transforms into the FE O-$Pca2_1$ phase under electric field, with the\u0000polar axis of the FE-phase aligning towards the bias direction through\u0000ferroelastic transformation, thereby enhancing FE polarization. As cycling\u0000progresses further, however, the polar axis collapses, leading to FE\u0000degradation. These novel insights into the intricate structural evolution path\u0000under electrical field cycling facilitate optimization and design strategies\u0000for $mathrm{HfO_2}$-based FE memory devices.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"104 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268215","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

Observation of hydrostatic-pressure-modulated giant caloric effect and electronic topological transition 观测静压调制巨量热效应和电子拓扑转变

arXiv - PHYS - Materials Science Pub Date : 2024-09-17 DOI: arxiv-2409.10936

Jinying Yang, Xingchen Liu, Yibo Wang, Shen Zhang, Yang Liu, Xuebin Dong, Yiting Feng, Qiusa Ren, Ping He, Meng Lyu, Binbin Wang, Shouguo Wang, Guangheng Wu, Xixiang Zhang, Enke Liu

{"title":"Observation of hydrostatic-pressure-modulated giant caloric effect and electronic topological transition","authors":"Jinying Yang, Xingchen Liu, Yibo Wang, Shen Zhang, Yang Liu, Xuebin Dong, Yiting Feng, Qiusa Ren, Ping He, Meng Lyu, Binbin Wang, Shouguo Wang, Guangheng Wu, Xixiang Zhang, Enke Liu","doi":"arxiv-2409.10936","DOIUrl":"https://doi.org/arxiv-2409.10936","url":null,"abstract":"Phase transition is a fundamental phenomenon in condensed matter physics, in\u0000which states of matter transform to each other with various critical behaviors\u0000under different conditions. The magnetic martensitic transformation features\u0000significant multi-caloric effects that benefit the solid-state cooling or heat\u0000pumping. Meanwhile, the electronic topological transition (ETT) driven by\u0000pressure has been rarely reported in martensitic systems. Here, the modulation\u0000effects of hydrostatic pressure on phase transitions in a magnetic martensitic\u0000alloy are reported. Owing to the huge volume expansion during the transition,\u0000the martensitic transition temperature is driven from 339 to 273 K by pressure\u0000within 1 GPa, resulting in highly tunable giant baro- and magneto-caloric\u0000effects (BCE and MCE) in a wide working temperature range. Interestingly, an\u0000ETT was further induced by pressure in the martensite phase, with a sudden drop\u0000of the measured saturation magnetization around 0.6 GPa. First-principles\u0000calculations reveal a sharp change in the density of states (DOS) due to the\u0000orbit shift around the Fermi level at the same pressure and reproduce the\u0000experimental observation of magnetization. Besides, the ETT is accompanied by\u0000remarkable changes in the lattice parameters and the unit-cell orthorhombicity.\u0000The study provides insight into pressure-modulated exotic phase-transition\u0000phenomena in magnetic martensitic systems.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268217","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

Swift heavy ions in polyethylene: simulation of damage formation along the path 聚乙烯中的快速重离子：模拟路径上的损伤形成

arXiv - PHYS - Materials Science Pub Date : 2024-09-17 DOI: arxiv-2409.10935

P. Babaev, R. Voronkov, A. E. Volkov

引用次数: 0