J Chem Theory Comput
August 2023
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parametrized from an exhaustive set of important carbon structures over extended volume and energy ranges, computed using density functional theory (DFT). Rigorous validation reveals that ACE accurately predicts a broad range of properties of both crystalline and amorphous carbon phases while being several orders of magnitude more computationally efficient than available machine learning models.
View Article and Find Full Text PDFLive weight is an important indicator of livestock productivity and serves as an informative measure for the health, feeding, breeding, and selection of livestock. In this paper, the live weight of pig was estimated using six morphometric measurements, weight at birth, weight at weaning, and age at weaning. This study utilised a dataset including 340 pigs of the Duroc, Landrace, and Yorkshire breeds.
View Article and Find Full Text PDFThis document describes a set of customer feedback data concerning the Post Bank. We collected data from 16,659 feedback lines using the Beautiful Soup package from the authoritative site banki.ru is selected as the source of data for collection.
View Article and Find Full Text PDFACS Appl Mater Interfaces
October 2019
Silica-based resistive random access memory devices have become an active research area due to complementary metal-oxide-semiconductor compatibility and recent dramatic increases in their performance and endurance. In spite of both experimental and theoretical insights gained into the electroforming process, many atomistic aspects of the set and reset operation of these devices are still poorly understood. Recently a mechanism of electroforming process based on the formation of neutral oxygen vacancies (V) and interstitial O ions (O) facilitated by electron injection into the oxide has been proposed.
View Article and Find Full Text PDFWe combine state-of-the-art Green's-function methods and nonequilibrium molecular dynamics calculations to study phonon transport across the unconventional interfaces that make up crystal-phase and twinning superlattices in nanowires. We focus on two of their most paradigmatic building blocks: cubic (diamond/zinc blende) and hexagonal (lonsdaleite/wurtzite) polytypes of the same group-IV or III-V material. Specifically, we consider InP, GaP and Si, and both the twin boundaries between rotated cubic segments and the crystal-phase boundaries between different phases.
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