caa a22 4500 463222997 CHVBK 20180405153218.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s10853-006-1321-z doi (NATIONALLICENCE)springer-10.1007/s10853-006-1321-z Accommodation of non-stoichiometry in TiN1- x and ZrN1- x [Elektronische Daten] [Nicholas Ashley, Robin Grimes, Ken McClellan] Atomic scale computer simulations, based on density functional calculations, are used to investigate the variation of lattice parameter and bulk modulus with nitrogen deficient non-stoichiometry in titanium and zirconium nitrides. Results assuming a simple distribution of nitrogen vacancies best reflect the remarkably small observed changes in lattice parameter over the whole stoichiometry range for both materials. These are facilitated by small charge transfer to the cations immediately surrounding the nitrogen vacancy and small accompanying lattice relaxations. Conversely variations in bulk modulus are considerable but can be correlated, via a simple function, to the change in materials density. Springer Science+Business Media, LLC, 2007 Ashley Nicholas Department of Materials, Imperial College, SW7 2BP, London, UK aut Grimes Robin Department of Materials, Imperial College, SW7 2BP, London, UK aut McClellan Ken Los Alamos National Laboratory, MST-8 Mail Stop G755, 87544, Los Alamos, NM, USA aut Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 1884-1889 0022-2461 42:6<1884 2007 42 10853 https://doi.org/10.1007/s10853-006-1321-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-1321-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ashley Nicholas Department of Materials, Imperial College, SW7 2BP, London, UK aut NATIONALLICENCE 700 1- Grimes Robin Department of Materials, Imperial College, SW7 2BP, London, UK aut NATIONALLICENCE 700 1- McClellan Ken Los Alamos National Laboratory, MST-8 Mail Stop G755, 87544, Los Alamos, NM, USA aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 1884-1889 0022-2461 42:6<1884 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer