Atomic structure of boron resolved using machine learning and global sampling
Boron crystals, despite their simple composition, must rank top for complexity: even the
atomic structure of the ground state of β-B remains uncertain after 60 years' study. This …
atomic structure of the ground state of β-B remains uncertain after 60 years' study. This …
rh.-B12 as host of interstitial atoms: Review of a large family with illustrative study of B12 {CN2} from first-principles
J Etourneau, SF Matar - Progress in Solid State Chemistry, 2021 - Elsevier
Rhombohedral boron (Rh-α) considered as a matrix hosting triatomic linear interstitial
elements (E) of the first period (B, C, N, O) and elements of the second period as (Si, P, S) as …
elements (E) of the first period (B, C, N, O) and elements of the second period as (Si, P, S) as …
An Extended Rudolph Diagram: B3H5 and B3H6+ Relate 3D-, 2D-, 1D-, and 0D-Boron Allotropes
The structural chemistry of boron goes beyond the sp, sp2, and sp3 hybridization paradigms
of carbon chemistry. We relate the apparently unconnected polyhedral boranes and 3D …
of carbon chemistry. We relate the apparently unconnected polyhedral boranes and 3D …
Massively parallelization strategy for material simulation using high‐dimensional neural network potential
The potential energy surface (PES) calculation is the bottleneck for modern material
simulation. The high‐dimensional neural network (HDNN) technique emerged recently …
simulation. The high‐dimensional neural network (HDNN) technique emerged recently …
Spindle nodal chain in three-dimensional α′ boron
Topological metals/semimetals (TMs) have emerged as a new frontier in the field of quantum
materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac …
materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac …
The simulations of amorphous boron materials
TA YILDIZ - 2023 - acikerisim.agu.edu.tr
Boron-based materials and their technological applications have great interests in many
scientific and technological areas from materials science to medicine. This doctorate thesis …
scientific and technological areas from materials science to medicine. This doctorate thesis …