Interstitial defect
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Superior hydrogen storage in high entropy alloys Open
Metal hydrides (MH x ) provide a promising solution for the requirement to store large amounts of hydrogen in a future hydrogen-based energy system. This requires the design of alloys which allow for a very high H/M ratio. Transition metal…
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Effect of Alkali Metal Atom Doping on the CuInSe<sub>2</sub>-Based Solar Cell Absorber Open
The efficiency of Cu(In,Ga)Se_2 (CIGS)-based solar cells can bemarkedly improved by controlled introduction of alkali metal (AM) atomsusing post-deposition treatment (PDT) after CIGS growth. Previous studieshave indicated that AM atoms may…
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Native point defects and carbon clusters in 4H-SiC: A hybrid functional study Open
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…
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Investigation of α-MnO<sub>2</sub> Tunneled Structures as Model Cation Hosts for Energy Storage Open
Future advances in energy storage systems rely on identification of appropriate target materials and deliberate synthesis of the target materials with control of their physiochemical properties in order to disentangle the contributions of …
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A Reversible Phase Transition for Sodium Insertion in Anatase TiO<sub>2</sub> Open
Anatase TiO2 is a potential negative electrode for sodium-ion batteries. The sodium storage mechanism is, however, still under debate, yet its comprehension is required to optimize the electrochemical properties. To clarify the sodium stor…
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Local order in high-entropy alloys and associated deuterides – a total scattering and Reverse Monte Carlo study Open
Many of the materials properties of high-entropy alloys (HEAs), like increased hardness, reduced thermal and electrical conductivity, and interesting hydrogen storage properties, are proposed to be related to local lattice distortions of t…
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Mitigating Jahn–Teller Effect in Layered Cathode Material Via Interstitial Doping for High‐Performance Sodium‐Ion Batteries Open
Layered transition metal oxides are promising cathode materials for sodium‐ion batteries due to their high energy density and appropriate operating potential. However, the poor structural stability is a major drawback to their widespread a…
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Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten Open
In a fusion tokamak, the plasma of hydrogen isotopes is in contact with tungsten at the surface of a divertor. In the bulk of the material, the hydrogen concentration profile tends towards dynamic equilibrium between the flux of incident i…
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Interstitial diffusion of O, N, and C in <i>α</i>-Ti from first-principles: Analytical model and kinetic Monte Carlo simulations Open
The high affinity of O, N, and C with α-Ti has a serious detrimental influence on the high-temperature properties of these alloys, promoting the formation of α-case. These elements dissolve in interstitial sites and diffuse very fast in α-…
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First-principles analysis of the inhibitive effect of interstitial carbon on an active dissolution of martensitic steel Open
The effect of interstitial carbon on the anodic dissolution rate of AISI 1045 martensitic carbon steel was investigated. The active dissolution current of high carbon martensite was lower than that of low carbon martensite, indicating that…
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Phase and Facet Control of Molybdenum Carbide Nanosheet Observed by In Situ TEM Open
Transition metal carbides are of great potential for electrochemical applications. The phase and facet of molybdenum carbides greatly affect the electrochemical performance. Carburization of MoO 3 inside a transmission electron microscope …
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Interstitial Nature of Mn<sup>2+</sup> Doping in 2D Perovskites Open
Halide perovskites doped with magnetic impurities (such as the transition metals Mn2+, Co2+, Ni2+) are being explored for a wide range of applications beyond photovoltaics, such as spintronic devices, stable light-emitting diodes, single-p…
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Amphoteric Be in GaN: Experimental Evidence for Switching between Substitutional and Interstitial Lattice Sites Open
We show that Be exhibits amphoteric behavior in GaN, involving switching between substitutional and interstitial positions in the lattice. This behavior is observed through the dominance of Be_{Ga} in the positron annihilation signals in B…
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Manipulation of Ni Interstitials for Realizing Large Power Factor in TiNiSn‐Based Materials Open
Defect engineering has been identified as an effective strategy for improving thermoelectric performance by tailoring electron and phonon transport. TiNiSn is unique due to its naturally formed Ni interstitials, where the interstitial atom…
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Mechanism of fast lattice diffusion of hydrogen in palladium: Interplay of quantum fluctuations and lattice strain Open
To understand the mechanism of high diffusivity of hydrogen in palladium, we have studied the process of fast diffusion of interstitial H in face-centered cubic Pd, based on a first principles simulation taking account of quantum mechanica…
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The role of interstitial constituents in refractory complex concentrated alloys Open
To meet the growing demand for transportation and energy consumption around the world, more efficient turbine engines and power generators with higher operating temperatures are needed, which require alloys with retained strength levels at…
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Weak Electron–Phonon Coupling and Enhanced Thermoelectric Performance in n‐type PbTe–Cu<sub>2</sub>Se via Dynamic Phase Conversion Open
This study investigates Ga‐doped n‐type PbTe thermoelectric materials and the dynamic phase conversion process of the second phases via Cu 2 Se alloying. Introducing Cu 2 Se enhances its electrical transport properties while reducing its l…
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Martensitic αʺ-Fe16N2-Type Phase of Non-Stoichiometric Composition: Current Status of Research and Microscopic Statistical-Thermodynamic Model Open
The literature (experimental and theoretical) data on the tetragonality of martensite with interstitial–substitutional alloying elements and vacancies are reviewed and analysed. Special attention is paid to the studying the martensitic αʺ-…
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Hydrogen supersaturated layers in H/D plasma-loaded tungsten: A global model based on thermodynamics, kinetics and density functional theory data Open
In this work, we combine Density Functional Theory data with a Thermodynamic and a kinetic model to determine the total concentration of hydrogen implanted in the sub-surface of tungsten exposed to a hydrogen flux. The sub-surface hydrogen…
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The Microstructure of γ-Alumina Open
Though γ-Al2O3 has played a central role in heterogeneous catalysis for more than two centuries, its microstructure continues to be debated. Specifically, the positions of Al3+ cations within the crystal lattice have been discussed extensi…
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Intrinsic Defects in LiMn<sub>2</sub>O<sub>4</sub>: First-Principles Calculations Open
Spinel LiMn2O4 has attracted wide attention due to its advantages of a high-voltage plateau, good capacity, environmental friendliness, and low cost. Due to different experimental synthesis methods and conditions, there are many intrinsic …
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DFT+U Study of Chemical Impurities in PuO<sub>2</sub> Open
In this paper, we employ density functional theory to explore the effects of impurities in the fluorite crystal structure of PuO2. The impurities that were considered are known impurities that exist in metallic δ-phase Pu, including H, C, …
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Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries Open
Aluminium batteries constitute a safe and sustainable high‐energy‐density electrochemical energy‐storage solution. Viable Al‐ion batteries require suitable electrode materials that can readily intercalate high‐charge Al 3+ ions. Here, we i…
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Density functional theory study of solute cluster growth processes in Mg-Y-Zn LPSO alloys Open
Solute clusters in long period stacking order (LPSO) alloys play a key role in their idiosyncratic plastic behavior, for example kink formation and kink strengthening. Identifying atomistic details of cluster structures is a prerequisite f…
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Substitutional and interstitial impurity p-type doping of thermoelectric Mg<sub>2</sub>Si: a theoretical study Open
The narrow-gap magnesium silicide semiconductor Mg2Si is a promising mid-temperature (600-900 K) thermoelectric material. It intrinsically possesses n-type conductivity, and n-type dopants are generally used for improving its thermoelectri…
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Direct Observation of Oxygen Atoms Taking Tetrahedral Interstitial Sites in Medium‐Entropy Body‐Centered‐Cubic Solutions Open
Interstitial solutes, such as carbon in steels, are effective solid‐solution hardening agents. These alloying elements are believed to occupy the octahedral interstices in body‐centered‐cubic (bcc) metals. Using deep‐sub‐angstrom‐resolutio…
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Biomaterial-Induced Stable Resistive Switching Mechanism in TiO<sub>2</sub> Thin Films: The Role of Active Interstitial Sites/Ions in Minimum Current Leakage and Superior Bioactivity Open
Leakage of current in oxide layers is the main issue for higher speed and denser resistive random-access memory. Defect engineering played a substantial role in meeting this challenge by doping or producing controlled interstitial defects …
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Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond Open
The geometry optimization of the nitrogen-doped diamond has been carried out by the density functional theory (DFT) calculations. We model the defective diamond of substitutional and interstitial nitrogen atoms by using a simple-cubic supe…
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Iron in Hydroxyapatite: Interstitial or Substitution Sites? Open
Iron-doped hydroxyapatite (Fe-HAp) is regarded as a promising magnetic material with innate biocompatibility. Despite the many studies reported in the literature, a detailed theoretical description of Fe inclusions is still missing. There …
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Hydrogen-Stabilized ScYNdGd Medium-Entropy Alloy for Hydrogen Storage Open
The research on the functional properties of medium- and high-entropy alloys (MEAs and HEAs) has been in the spotlight recently. Many significant discoveries have been made lately in hydrogen-based economy-related research where these allo…