Atomic diffusion
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Intrinsic anion diffusivity in lead halide perovskites is facilitated by a soft lattice Open
Significance Understanding and controlling the ion migration in a solid-state semiconductor is essential for device performance in modern photonics, electronics, and optoelectronics. Direct microstructural observation and atomic-scale mech…
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Precise control of alloying sites of bimetallic nanoclusters via surface motif exchange reaction Open
Precise control of alloying sites has long been a challenging pursuit, yet little has been achieved for the atomic-level manipulation of metallic nanomaterials. Here we describe utilization of a surface motif exchange (SME) reaction to sel…
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The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study Open
The Cu-Al composite material possesses a large potential value in practical application due to its excellent properties. Whereas the Cu/Al interface is an inevitable issue to be solved both experimentally and theoretically. Thus, the effec…
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A kinetic model of copper-to-copper direct bonding under thermal compression Open
A surface creep model is presented for analyzing Cu-to-Cu direct bonding under thermal compression. The driving force is a pressure gradient, which squeezes layers of atoms to fill voids at the bonding interface. The link among the key par…
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Single atom catalysts by atomic diffusion strategy Open
The depletion of energy and increasing environmental pressure have become one of the main challenges in the world today. Synthetic high-efficiency catalysts bring hope for efficient conversion of energy and effective treatment of pollutant…
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Dislocation-pipe diffusion in nitride superlattices observed in direct atomic resolution Open
Device failure from diffusion short circuits in microelectronic components occurs via thermally induced migration of atoms along high-diffusivity paths: dislocations, grain boundaries, and free surfaces. Even well-annealed single-grain met…
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Revealing Atomic‐Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> Solid Electrolyte Open
For real applications of all‐solid‐state batteries (ASSBs) to be realized, understanding and control of the grain boundaries (GBs) are essential. However, the in‐depth insight into the atomic‐scale defect stabilities and transport of ions …
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Amorphous physics and materials: Secondary relaxation and dynamic heterogeneity in metallic glasses: A brief review Open
Understanding mechanical relaxation, such as primary (a) and secondary (ß) relaxation, is key to unravel the intertwined relation between the atomic dynamics and non-equilibrium thermodynamics in metallic glasses. At a fundamental level, r…
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On the Relative Importance of Li Bulk Diffusivity and Interface Morphology in Determining the Stripped Capacity of Metallic Anodes in Solid-State Batteries Open
Lithium metal self-diffusion is too slow to sustain large current densities at the interface with a solid electrolyte, and the resulting formation of voids on stripping is a major limiting factor for the power density of solid-state cells.…
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Chemical mixing in low mass stars Open
Context. When modelling stars with masses higher than 1.2 M ⊙ with no observed chemical peculiarity, atomic diffusion is often neglected because, on its own, it causes unrealistic surface abundances compared with those observed. The realit…
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Isotope Labeling Reveals Fast Atomic and Molecular Exchange in Mechanochemical Milling Reactions Open
Using tandem in situ monitoring and isotope-labeled solids, we reveal that mechanochemical ball-milling overcomes inherently slow solid-state diffusion through continuous comminution and growth of milled particles. This process occurs with…
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Efficient diffusion of superdense lithium <i>via</i> atomic channels for dendrite-free lithium–metal batteries Open
A novel concept of atomic channels within bulk graphite is proposed for the fast diffusion of multi-layered close-packed Li. The feasibility of bulk-diffusion of superdense Li have been verified in the dendrite-free Li metal batteries.
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Thermal kinetic and mechanical behaviors of pressure-assisted Cu nanoparticles sintering: A molecular dynamics study Open
A molecular dynamics (MD) simulation was performed on the coalescence kinetics and mechanical behavior of the pressure-assisted Cu nanoparticles (NPs) sintering at low temperature. To investigate the effects of sintering pressure and tempe…
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Molecular Dynamics Simulations of Atomic Diffusion during the Al–Cu Ultrasonic Welding Process Open
Ultrasonic welding (UW) is an important joining technique in the electrical industry. Molecular dynamic simulation has been shown to possess several advantages for revealing the evolution of the atomic-scale structure and the interpretatio…
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Abnormal interfacial bonding mechanisms of multi-material additive-manufactured tungsten–stainless steel sandwich structure Open
Tungsten (W) and stainless steel (SS) are well known for the high melting point and good corrosion resistance respectively. Bimetallic W–SS structures would offer potential applications in extreme environments. In this study, a SS→W→SS san…
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Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum Open
In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusio…
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Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from <i>ab initio</i> simulation Open
High-entropy alloys (HEAs) are an emerging class of advanced structural alloys under extensive research; yet, the properties of the liquid states of these materials, which are relevant to their processing, have been far less explored. In t…
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Self‐Healing and Shape Memory Effects in Gold Microparticles through the Defects‐Mediated Diffusion Open
Some metal alloys subjected to irreversible plastic deformation can repair the inflicted damage and/or recover their original shape upon heating. The conventional shape memory effect in metallic alloys relies on collective, or “military” p…
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Instant, multiscale dry transfer printing by atomic diffusion control at heterogeneous interfaces Open
Dry transfer printing by using atomic diffusion control enables multiscale and deterministic assembly of electronic devices.
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Revealing the Atomic Origin of Heterogeneous Li‐Ion Diffusion by Probing Na Open
Tracing the dynamic process of Li‐ion transport at the atomic scale has long been attempted in solid state ionics and is essential for battery material engineering. Approaches via phase change, strain, and valence states of redox species h…
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Direct Observation of Three-Dimensional Atomic Structure of Twinned Metallic Nanoparticles and Their Catalytic Properties Open
We determined a full 3D atomic structure of a dumbbell-shaped Pt nanoparticle formed by a coalescence of two nanoclusters using deep learning assisted atomic electron tomography. Formation of a double twin boundary was clearly observed at …
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High-temperature phenomena in an advanced intermetallic nano-lamellar γ-TiAl-based alloy. Part I: Internal friction and atomic relaxation processes Open
Intermetallic γ-TiAl based alloys have found applications in the low-pressure turbine of aircraft engines as well as in the turbocharger unit of automotive engines. However, these light-weight alloys must still be improved, through micro-a…
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An Atomic View of Cation Diffusion Pathways from Single‐Crystal Topochemical Transformations Open
The diffusion pathways of Li‐ions as they traverse cathode structures in the course of insertion reactions underpin many questions fundamental to the functionality of Li‐ion batteries. Much current knowledge derives from computational mode…
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Effects of Surface Diffusion and Heating Rate on First‐Stage Sintering That Densifies by Grain‐Boundary Diffusion Open
This paper presents a computational study of the role played by surface diffusion on first‐stage sintering of powders that densify by grain‐boundary diffusion. Coupled grain‐boundary and surface diffusion is considered as the mechanism for…
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Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries Open
Molecular dynamics construction of the Arrhenius plot accounts for all possible diffusion paths in defective materials.
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Thermally induced substitutional reaction of Fe into Mo<sub>2</sub>GaC thin films Open
The first Fe-based MAX phase is realized by solid-state substitution reaction of an Fe/Au/Mo2GaC thin-film diffusion couple, as determined by X-ray diffraction and scanning transmission electron microscopy. Chemical analysis together with …
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Impulse Pressure-Assisted Diffusion Bonding (IPADB): Review and Outlook Open
Diffusion bonding is a solid-state welding technique used to join similar and dissimilar materials. Relatively long processing times, usually in the order of several hours as well as fine polished surfaces make it challenging to integrate …
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Atomic diffusion behavior and diffusion mechanism in Fe–Cu bimetal casting process studied by molecular dynamics simulation and experiment Open
A molecular dynamics (MD) method with an embedded atomic method (EAM) was proposed to study the atomic diffusion behavior and diffusion mechanism in the Fe–Cu bimetal casting process. The results indicated that the diffusion coefficient of…
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A hot-compression bonding method for manufacturing large high-speed homogeneous steels Open
Hot-compression bonding with subsequent soaking treatment is employed to manufacture large high-speed homogeneous steels in the current study. The effects of the deformation temperature (1050, 1100, and 1150 °C), strain (10%, 30%, and 50%)…
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The Al-Fe Intermetallic Compounds and the Atomic Diffusion Behavior at the Interface of Aluminum-Steel Welded Joint Open
The formation of intermetallic compounds (IMC) at the Al/Fe interface determined the mechanical property of steel-aluminum welded joint. To understand the interfacial microstructure evolution and relate diffusion mechanism of atoms cross t…