16 citations · 21 across the 8 of their papers we have counts for
9 papers
OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent
Yang Hu, Vladyslav Turlo
The FAIR principles have transformed how computational data and workflows are shared in materials research, yet existing repositories can only serve pre-computed entries -- broad c…
Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodes
Yang Hu, Benoit Sklénard, Wouter Vels +2
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. Howeve…
Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles
Yang Hu, Vladyslav Turlo
Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network…
Refining interface stress measurement in nanomultilayers through layer corrugation and interface roughness corrections
Yang Hu, Aleksandr Druzhinin, Claudia Cancellieri +1
We introduce new models that incorporate layer corrugation and interface roughness into standard approaches for measuring interface stress in nanomultilayers (NMLs). Applied to Cu/…
Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
Simon Gramatte, Xing Wang, Michael Alejandro Hernández Bertrán +8
Probing the local structure and chemistry of wide-bandgap amorphous oxide thin films remains challenging due to the limitations of lab-based spectroscopy. This work integrates X-ra…
Uncovering the origin of interface stress enhancement and compressive-to-tensile stress transition in immiscible nanomultilayers
Yang Hu, Giacomo Lorenzin, Jeyun Yeom +6
The intrinsic stress in nanomultilayers (NMLs) is typically dominated by interface stress, which is particularly high in immiscible Cu/W NMLs. Here, atomistic simulations with a ch…
Machine learning of twin/matrix interfaces from local stress field
Javier F. Troncoso, Yang Hu, Nicolo M. della Ventura +3
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations…
Atomistic simulations of the crystalline-to-amorphous transformation of gamma-Al2O3 nanoparticles: delicate interplay between lattice distortions, stresses, and space charges
Simon Gramatte, Lars P. H. Jeurgens, Olivier Politano +4
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 cry…
Embracing the chaos: Alloying adds stochasticity to twin embryo growth
Yang Hu, Vladyslav Turlo, Irene J. Beyerlein +4
High-throughput atomistic simulations reveal the unique effect of solute atoms on twin variant selection in Mg-Al alloys. Twin embryos first undergo a stochastic incubation stage w…