In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform molecular dynamics simulations for large scale systems with ...
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In this work, we perform first-principles calculations, coupled with synchrotron small-angle x-ray scattering (SAXS) to investigate electronic origins of the chemical short-range ordering (CSRO) and to reveal the rela...
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In this work, we perform first-principles calculations, coupled with synchrotron small-angle x-ray scattering (SAXS) to investigate electronic origins of the chemical short-range ordering (CSRO) and to reveal the relationship between CSROs and mechanical properties in a typical bcc (body-centered-cubic) TiZrHfNb high-entropy alloys (HEAs). It was found that existence of an appropriate degree of CSROs not only stabilizes the HEA lattice structure, but also enhances the hardness, elastic modulus, and ideal strength. Comprehensive electronic structure analyses uncover that the reduction of d electrons at the Fermi level due to the development of (Ti, Zr)-based CSROs stabilizes the bcc HEA, and the CSRO-induced strengthening is attributed to the local lattice distortion and the d-electron transfer from high-energy to low-energy states under applied strains. This finding not only gives insight into understanding the nature of CSRO strengthening in bcc HEAs, but also provides a paradigm for achieving desired mechanical properties via tailoring CSROs in HEAs.
Perovskite solar cells (PSCs) composing the formula of FA1-xCsxPbI3provide an attractive ption for integrating high efficiency, durable stability and compatibility with upscale fabrication. Despite the Cs cation incor...
Perovskite solar cells (PSCs) composing the formula of FA1-xCsxPbI3provide an attractive ption for integrating high efficiency, durable stability and compatibility with upscale fabrication. Despite the Cs cation incorporation potentially enabling a perfect perovskite lattice1,2, the compositional inhomogeneity caused by A-site cation segregation is likely detrimental to the photovoltaic performance of solar cells3,4. Here, we visualized the out of-plane compositional inhomogeneity along the vertical direction across the perovskite films and identified the underlying reasons and the potential impacts for devices. We devised a strategy using 1-(Phenylsulfonyl)pyrrole (PSP) to homogenize the cations components in the perovskite films. The resultant p-i-n devices yielded a certified steady state PCE of 25.2% and durable stability.
The PandaX-II experiment employed a 580kg liquid xenon detector to search for the interactions between dark matter particles and the target xenon atoms. The accidental coincidences of isolated signals result in a dang...
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We explore LiNiO2-based cathode materials with two-element substitutions by an ab initio simulation based materials informatics (AIMI) approach. According to our previous study, a higher cycle performance strongly cor...
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This paper presents the measurement of fiducial and differential cross sections for both the inclusive and electroweak production of a same-sign W-boson pair in association with two jets (W±W±jj) using 139 f...
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computational models are an essential tool for the design, characterization, and discovery of novel materials. computationally hard tasks in materials science stretch the limits of existing high-performance supercompu...
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Strong coupling between cavity photons and elementary excitations in condensed matters boosts the field of light-matter interaction and generates several exciting sub-fields, such as cavity optomechanics and cavity ma...
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Photo-nuclear reactions of light nuclei below a mass of A = 60 are studied experimentally and theoretically by the PANDORA (Photo-Absorption of Nuclei and Decay Observation for Reactions in Astrophysics) project. Two ...
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