Effect of crystalline phase on the thermal atomic layer etching of aluminum oxide: a first-principles study
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Programmable mechanics in graphene Kirigami via geometrically engineered peanut-shaped perforations
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Mechanisms of band alignment and charge transfer in interfacial termination-dependent heterojunctions between CsPbBr3 and TiO2, SnO2, and ZnO electron-transport layers
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An energy-stable spectral method for the block copolymer equation via the biharmonic modified approach
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Intrinsic defects induced structural transitions and the improvement of cohesive properties at Ni3Al grain boundaries: A first-principles study
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Multi-descriptor validation of machine learning potential in studying thermal conductivity
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Wetting asymmetry at rough/smooth structural boundaries on homogeneous solid surfaces: A molecular dynamics investigation
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Why individual grains do not fulfill mean-field theories - causes & consequences
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Hybrid functional calculations of electrical activity and binding mechanism of Cu-related defects in Si
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Edge dislocation mediated anomalous charge transfer in face centered cubic high entropy alloys
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a central role in solid-solution strengthening models; however, the influence of dislocations on the local charge transfer has not been expli…
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Void growth in nano-grained polycrystals under cyclic triaxial loading: A molecular dynamics study
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Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion
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Effects of epoxy composition on the thermal and network properties of crosslinked thermosets: A molecular-dynamics study
In this study, we investigate the influence of resin composition on the thermal and structural properties of crosslinked epoxy networks using molecular-dynamics simulations. The systems studied are based on mixtures of diglycidyl ether of bisphenol A (DGEBA) and butylated epoxy resin (BER), cured with diethyltoluenediamine (DETDA). A multi-step crosslinking algorithm was used t…
5 citations · source snapshot
Microscopic investigation of the mechanical properties of polyelectrolyte complex hydrogels via coarse-grained molecular dynamics simulations
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Molecular dynamics insights into the growth mechanism of PECVD silicon nitride films
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Limited dislocation mobility induces anomalous strain-rate enhancement of grain boundary sliding under phonon-drag-dominated conditions
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Study of high-temperature oxidation behavior of SiBCN ceramics based on molecular dynamics
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2 citations · source snapshot
Information extraction from literature for ORR catalyst in fuel cell
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Solidification phase and morphology prediction for Al–Fe castings using a cellular automata nucleation and growth model
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Adsorption and diffusion behaviors of SF6/N2 decomposition gases in 13X molecular sieves: a hybrid GCMC–MD simulation study
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