Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics by Marco Berghoff, Michael Selzer, Britta Nestler

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Theoretical Study on Effect of Defective Connection to Reservoirs in an Atomic-Scale Conductor by Masato Morifuji

“…We theoretically investigate the effect of a defect at the interface between a conductor and reservoirs in an atomic-scale device. Since fabrication of atomic-scale contacts is a complex task, there could be defects at the interface between the conductor and reservoirs. …”
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Atomic-Scale Tracking of Topological Defect Motion and Incommensurate Charge Order Melting by Noah Schnitzer, Berit H. Goodge, Gregory Powers, Jaewook Kim, Sang-Wook Cheong, Ismail El Baggari, Lena F. Kourkoutis

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Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys by Penghao Xiao, Christine A. Orme, S. Roger Qiu, Tuan Anh Pham, Seongkoo Cho, Michael Bagge-Hansen, Brandon C. Wood

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Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS by Anthony C. Iloanya, Srihari M. Kastuar, Gour Jana, Chinedu E. Ekuma

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Atomic-scale understanding of the effects of Cr and Ti on γ′ growth kinetics in the Ni–Al-X ternary system: Diffusion couple technique and DFT study by Xinyu Gao, Yuan Tian, Xin Wen, Shichang Qiao, Fengzhen Wang, Na Li, Zhikang Xia, Yongqianag Wang, Shuai Liu, Chao Yuan

“…This study investigates the temporal evolution of γ′ phase in Ni–Al-X (X = Cr, Ti) system, utilizing diffusion-couple alongside aberration-corrected transmission electron microscopy to unveil atomic-scale effects. Experimental results demonstrate that Cr and Ti accelerate γ′ phase formation due to competition between lattice misfit and interdiffusion. …”
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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study by Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen

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AN OVERVIEW OF NANOELECTRONICS AND NANODEVICES by OYUBU AKPOVI OYUBU, OKPEKI UFUOMA KAZEEM

“… Nanoelectronics is a nascent area of making electronic devices at the atomic scale to utilize small-scale 'quantum' characteristics of nature. …”
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The Deformation Mechanisms in Process of Crack Propagation for Alpha Titanium with Compounding Microdefects by Ying Sheng, Xiang-guo Zeng

“…The phenomenon, principles, and mechanisms of different compound microscale defects propagation of α-Ti were observed and explained at atomic scale, and the effects of different microdefects on macrofracture parameters of materials were studied.…”
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The Definition Method and Optimization of Atomic Strain Tensors for Nuclear Power Engineering Materials by Xiangguo Zeng, Ying Sheng, Huayan Chen, Tixin Han

“…A common measure of deformation between atomic scale simulations and the continuum framework is provided and the strain tensors for multiscale simulations are defined in this paper. …”
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Picocavity modal analysis: A multiple-scattering approach for picoscopic mode coupling by Saeid Asgarnezhad-Zorgabad, Jeremy J. Baumberg, Ortwin Hess

“…Picocavities serve as exceptional platforms for extreme atomic-scale field localization, enabling opportunities for light-matter interactions at subnanometer scales. …”
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The effects of disordered edge and vanishing friction in microscale structural superlubric graphite contact by Hengqian Hu, Jin Wang, Kaiwen Tian, Quanshui Zheng, Ming Ma

“…However, its nature remains mysterious due to the lack of direct characterizations on atomic scale. Here, for microscale graphite mesa, we unambiguously reveal the atomic structure and chemical composition of the disordered edge. …”
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Observation of 1/3 fractional quantum Hall physics in balanced large angle twisted bilayer graphene by Dohun Kim, Seyoung Jin, Takashi Taniguchi, Kenji Watanabe, Jurgen H. Smet, Gil Young Cho, Youngwook Kim

“…Large angle twisted bilayer graphene offers unprecedented strong interlayer Coulomb interaction, since both layer thickness and layer spacing are of atomic scale and a barrier is no more needed as the twist induced momentum mismatch suppresses tunneling. …”
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Stress Concentration in the Bulk Cr2O3: Effects of Temperature and Point Defects by Mazharul M. Islam, Thierry Couvant, Philippe Marcus, Boubakar Diawara

“…The investigations were done for periodic bulk models. The data at the atomic scale were extrapolated by using the Universal Binding Energy Relationships (UBERs) model in order to estimate the mechanical behavior of a 10 μm thick oxide scale. …”
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Giant memory window performance and low power consumption of hexagonal boron nitride monolayer atomristor by Sung Jin Yang, Yu-Rim Jeon, Dongyoon Kim, Sivasakthya Mohan, Shanmukh Kutagulla, Matthew Disiena, Sanjay K. Banerjee, Deji Akinwande

“…Abstract Two-dimensional (2D) monolayers have gained significant attention as ultrathin active layers for fabricating atomic-scale memristor (atomristor) structures due to their crystalline structures and clean surfaces. …”
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Investigation the CMP process of 6 H-SiC in H2O2 solution with ReaxFF molecular dynamics simulation by Yanzhang Gu, Kaiping Feng, Lanxing Xu, Liang Zhao, Tianchen Zhao, Binghai Lyu

“…Abstract To observe the chemical mechanical polishing (CMP) process at the atomic scale, reactive force field molecular dynamics (ReaxFF-MD) was employed to simulate the polishing of 6 H-SiC under three conditions: dry, pure water, and H2O2 solution. …”
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Engineering the Coherent Phonon Transport in Polar Ferromagnetic Oxide Superlattices by In Hyeok Choi, Seung Gyo Jeong, Do‐Gyeom Jeong, Ambrose Seo, Woo Seok Choi, Jong Seok Lee

“…In this study on oxide superlattices composed of ferromagnetic metallic SrRuO3 and quantum paraelectric SrTiO3, phonon modulation by controlling the geometry of superlattice in atomic‐scale precision is realized, demonstrating the coherent phonon engineering using structural and magnetic phase transitions. …”
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Grain Boundaries Control Lithiation of Solid Solution Substrates in Lithium Metal Batteries by Leonardo Shoji Aota, Chanwon Jung, Siyuan Zhang, Ömer K. Büyükuslu, Aparna Saksena, Ezgi Hatipoglu, Poonam Yadav, Mahander Pratap Singh, Xinren Chen, Eric Woods, Christina Scheu, Se‐Ho Kim, Dierk Raabe, Baptiste Gault

“…Here, a correlative, near‐atomic scale probing approach is deployed through combined ion‐ and electron‐microscopy to examine the distribution of Li in Li‐Ag diffusion couples as model system mimicking high current densities. …”
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Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations by Domenica Rodriguez, Hyung Sub Sim, Eungyo Choi, Sung-Yup Kim, Jinsu Nam, Seungho Kim, Sungwook Leo Hong

“…To address this, we utilized reactive molecular dynamics (RMD) simulations to fundamentally investigate the behaviors of various glass-ceramic materials at the atomic scale. The RMD results provide valuable insights into the mechanical and thermal properties of glass-ceramics, demonstrating that substituting Li/Al in the base glass significantly enhances these properties, while the incorporation of crystal grains further improves the mechanical performance of the amorphous glass-ceramics. …”
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A review of characteristic lengths in the coupled criterion framework and advanced fracture models by Molnár, Gergely, Doitrand, Aurélien, Estevez, Rafael,  Gravouil, Anthony

“…It addresses limitations in traditional Linear Elastic Fracture Mechanics, which struggle to predict small-scale crack behaviors, and highlights the need for models that allow characteristic lengths to emerge from material properties and geometry rather than being predefined inputs.The review covers two main characteristic lengths: the initiation crack length and Irwin’s length, examining their interactions with lengths used in other fracture approaches such as Phase-Field methods, Cohesive Zone Models, and atomic-scale simulations. The findings show that Irwin’s length consistently appears in models that combine stress and energy criteria, indicating its fundamental role in fracture prediction.The study identifies limitations in current models, especially in cases involving strong singularities or where the energy condition dominates, and suggests improvements by incorporating process zone descriptions or regularization techniques from Phase-Field models. …”
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