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Data from the revised version of "Creep behavior of a precipitation-strengthe...
Data from "Creep behavior of a precipitation-strengthened A2-B2 refractory high entropy alloy" The data contains following file types: .ang are electron backscatter diffraction... -
How Surface Treatment of Porous Copper Samples Dictates Dry Friction and Wear
Raw data containing friction data, profilometry, light microscopy and electron microscopy data -
Reproducible HPC software deployments, simulations and workflows
Reproducibility in running scientific simulations on high-performance computing (HPC) environments is a persistent challenge due to variations in software and hardware stacks.... -
Reproducible HPC software deployments, simulations and workflows
Reproducibility in running scientific simulations on high-performance computing (HPC) environments is a persistent challenge due to variations in software and hardware stacks.... -
Stacking of charge-density waves in 2H-NbSe₂ bilayers
We employ ab-initio electronic-structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe₂. We demonstrate that the... -
Dislocation-grain boundary interaction dataset for FCC Cu
Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic... -
Dislocation-grain boundary interaction dataset for FCC Cu
Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic... -
Dataset of 80,000 solvated joint-DFT free energies for ORR on spinel-oxide (1...
Earth-abundant spinel oxides are promising alkaline oxygen-reduction catalysts, yet mechanistic models still invoke a vacuum-DFT associative OOH/OO route. Here we combine... -
Ge(110) c(8×10) reconstructions stabilized by vibrations
Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110)... -
Optimizing the Performance of Printed Indium Oxide Thin-Film Transistors Thro...
This dataset has no description
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Extensive band gap tunability in covalent organic frameworks via metal interc...
Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures... -
Orientation-Driven Chirality Funnels in Chiral Low-Dimensional Lead-Halide Pe...
Chiral hybrid metal-halide perovskites show low-symmetry crystal structures, large Rashba splitting, spin-filtering, and strong chiroptical activity. Circular dichroism and... -
Kitaev-Heisenberg exchange on $t_{2g}^5e_g^2$ cobaltate platform
This dataset has no description
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Three-dimensional to layered halide perovskites: a parameter-free hybrid func...
This study employed density functional theory with doubly screened dielectric-dependent hybrid (DSH) functional to predict the band gaps of Pb- and Sn-based inorganic and hybrid... -
Comparative study of defects in graphene flake grown on amorphous and crystal...
We performed a computational study using Density Functional Theory calculations on a copper-graphene system. A global minima search was performed using the Minima Hopping... -
Hydrogen can both move or pin dislocations in Body-Centered Cubic metals
This archive includes the raw data for atomistic simulations in the work as titled. Transition to a hydrogen-based economy requires a thorough understanding of hydrogen... -
Effects of colored disorder on the heat conductivity of SiGe alloys from firs...
Semiconducting alloys, in particular SiGe, have been employed for several decades as high- temperature thermoelectric materials. Devising strategies to reduce their thermal... -
Accurate and efficient protocols for high-throughput first-principles materia...
A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures... -
Accurate and efficient protocols for high-throughput first-principles materia...
A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures... -
A directional tensile superelasticity in ceramic crystal via reversible shuff...
Superelasticity, being a reversible nonlinear strain response to stress stimuli beyond the linear elastic regime, is always associated with phase transformations in its host...
