Complexions and grain growth retardation: First-principles modeling of phase boundaries in WC-Co cemented carbides at elevated temperatures
Sign Up to like & getrecommendations! Published in 2021 at "Acta Materialia"
DOI: 10.1016/j.actamat.2021.117128
Abstract: WC-Co cemented carbides combine superb hardness with high toughness making them ideal for usage in metal machining and in wear resistant tools. Controlling the WC grain size is important during sintering as grain size plays… read more here.
Keywords: growth; cemented carbides; first principles; complexions grain ... See more keywords
First-Principles Modeling in Heterogeneous Electrocatalysis
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DOI: 10.3390/catal8100424
Abstract: The last decade has witnessed tremendous progress in the development of computer simulation based on quantum mechanical description of the interactions between electrons and between electrons and atomic nuclei with electrode potentials taken into account–promoting… read more here.
Keywords: development; principles modeling; modeling heterogeneous; electrode ... See more keywords
First-Principles Modeling of Bottom-Up Synthesis of Carbon Quantum Dots
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DOI: 10.3390/cryst13050716
Abstract: In this work, we report the results of various scenarios related to the initial stages in the assembly of carbon quantum dots (CQDs) from citric acid (CA) or o-phenylenediamine (OPD). The results of the step-by-step… read more here.
Keywords: carbon; quantum dots; synthesis; carbon quantum ... See more keywords
First-principles modeling of the infrared spectrum of antigorite
Sign Up to like & getrecommendations! Published in 2021 at "European Journal of Mineralogy"
DOI: 10.5194/ejm-33-389-2021
Abstract: Abstract. The infrared absorption spectrum of a natural antigorite sample from New Caledonia is compared to its theoretical counterpart computed for the pristine antigorite m=17 polysome within the density functional perturbation theory framework. The theoretical… read more here.
Keywords: spectrum antigorite; infrared spectrum; first principles; modeling infrared ... See more keywords