Original title: Ab-initio study of surface energies and structural influece of vacancies in titanium nitride nanolayer
Authors: Lebeda, M. ; Vlčák, P. ; Veřtát, P. ; Drahokoupil, Jan
Document type: Papers
Conference/Event: International Conference NANOCON 2020 /12./, Brno (CZ), 20201021
Year: 2021
Language: eng
Abstract: The surface energies of 8 crystallographic planes and effects of nitrogen vacancies on the lattice parameter in rock salt-like structure of TiN (σ-TiN) were studied using ab-initio method of density functional theory (DFT) with the generalized gradient approximation functional (GGA) as parametrized by Perdex, Burke and Ernzerhof (PBE). The linear decrease of lattice parameter with the increasing presence of nitrogen vacancies up to ca. 80% was observed.\n
Keywords: ab initio simulation; density functional theory; DFT; lattice parameter; surface energy; TiNx; titanium nitride; vacancies
Project no.: CZ.02.1.01/0.0/0.0/16_019/0000760, EF16_019/0000760
Funding provider: OP VVV - SOLID21, GA MŠk
Host item entry: NANOCON 2020. 12th International Conference on Nanomaterials - Research & Application. Conference proceedings, ISBN 978-80-87294-98-7, ISSN 2694-930X

Institution: Institute of Physics AS ČR (web)
Document availability information: Fulltext is available at external website.
External URL: https://www.confer.cz/nanocon/2020/read/3706-ab-initio-study-of-point-defects-formation-in-ti-tin-nanolayer.pdf
Original record: https://hdl.handle.net/11104/0333907

Permalink: http://www.nusl.cz/ntk/nusl-508707


The record appears in these collections:
Research > Institutes ASCR > Institute of Physics
Conference materials > Papers