Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori
Δημιουργός/Συγγραφέας:	[EL] Σγούρος, Αριστοτέλης[EN] Sgouros, Aristotelis Arapchatzis, Markos [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Papagelis, Konstantinos Kalosakas, George
Ημερομηνία:	2024-12-23
Γλώσσα:	Αγγλικά
ISSN:	2469-9950 2469-9969
DOI:	10.1103/PhysRevB.111.155443
Περίληψη:	In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliver a simple analytical force field for boron nitride which is efficient and applicable to large-scale simulations, without compromising its accuracy. The force field is developed with the goal to analytically reproducing the potential energy contributions arising from planar bond-stretching and bond-angle-bending deformations, as well as from out-of-plane torsional deformations, as obtained from periodic density functional theory calculations. Analytical anharmonic potential energy functions were employed to describe and parameterize the force field through a fitting process. The potential is applied for estimating in-plane (stiffness matrix and elastic constants) and out-of-plane (bending and Gaussian rigidity) mechanical properties of monolayer hBNs using both molecular mechanics calculations and analytical formulas. Additionally, we determined the elastic properties of more complex nanostructures, including hBN nanotubes and nanotori. By combining a continuum model for bent hollow beams with the definition of bending rigidity, we validate the model predictions against an analytical expression for the bending rigidity of large-diameter hBN nanotubes, expressed as a function of their radius and the in-plane Young modulus.
Τίτλος πηγής δημοσίευσης:	Phys. Rev. B 111, 155443 (2025) Physical Review B
Τόμος/Κεφάλαιο:	111
Τεύχος:	15
Σελίδες:	155443
Θεματική Κατηγορία:	[EL] Νανοτεχνολογία[EN] Nanotechnology [EL] Φυσική[EN] Physics
Λέξεις-Κλειδιά:	Elastic modulus Interatomic and molecular potentials Mechanical deformation Structural properties 2-dimensional systems Boron nitride Monolayer films Nanostructures Nanotubes Density functional calculations Molecular dynamics
Κάτοχος πνευματικών δικαιωμάτων:	©2025 American Physical Society
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1103/PhysRevB.111.155443
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο