BackBrowsing Artículos by Author "Etxebarria, Inigo"
Now showing items 1-5 of 5
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A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation
; ; ; Etxebarria Altzaga, Iñigo
; Manzano Moro, Hegoi (Elsevier, 2022-12)
The nucleation of the C-S-H gel is a complex process, key to controlling the hydration kinetics and microstructure development of cement. In this paper, a mechanism for the crystallization step during the C-S-H gel ... -
Lattice dynamics and in-plane antiferromagnetism in MnxZn1−xPS3 across the entire composition range
; ; ; Etxebarria Altzaga, Iñigo; ; ; ; (American Physical Society, 2023-03-16)
Alloyed MnxZn1−xPS3 samples have been grown covering the whole compositional range and studied by means of Raman spectroscopy at temperatures from 4 to 850 K. Our results, supported by superconducting quantum interference ... -
Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations
; ; Etxebarria Altzaga, Iñigo; Manzano Moro, Hegoi (Nature, 2023-12)
The Calcium Silicate Hydrate (C-S-H) nucleation is a crucial step during cement hydration and determines to a great extent the rheology, microstructure, and properties of the cement paste. Recent evidence indicates that ... -
Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling
; ; Madariaga Menéndez, Gotzon; ; ; ; ; ; ; Etxebarria Altzaga, Iñigo ; (MDPI, 2023-01-03)
Experimental magnetic studies performed on the [{CuLX}2] system (HL = pyridine-2-carbaldehyde thiosemicarbazone, X = Cl−, Br−, I−) point to the larger electronegativity in X, the lower magnitude of the antiferromagnetic ... -
ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training
; ; ; Etxebarria Altzaga, Iñigo; Manzano Moro, Hegoi ; (AIP, 2023-04)
In this work, we present ænet-PyTorch, a PyTorch-based implementation for training artificial neural network-based machine learning interatomic potentials. Developed as an extension of the atomic energy network (ænet), ...