High-temperature phase transition in TlN3

Autor:	Robert W. Smith, Jianjun Liu, John R. Hardy, Wai-Ning Mei, Chun-Gang Duan, M. M. Ossowski
Rok vydání:	2001
Předmět:	Crystallography Phase transition Mechanics of Materials Stereochemistry Chemistry Mechanical Engineering Ionic crystal General Materials Science Condensed Matter Physics Rotation Fermi gas Ion
Zdroj:	Materials Research Bulletin. 36:2035-2041
ISSN:	0025-5408
DOI:	10.1016/s0025-5408(01)00680-8
Popis:	The phase transition in TlN 3 is simulated based on the potentials calculated from the Gordon-Kim modified electron gas model extended to ion molecular crystals. It is found that TlN 3 transforms into a cubic CsCl structure at high temperature due to the rotations of the N 3 ions. Above the phase transition the orientations of the N 3 − ions are random with four preferred orientations with respect to the cubic axes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::30a4da607dc17aaed80c03e77572f76b https://doi.org/10.1016/s0025-5408(01)00680-8 Zobrazit plný text záznamu Full Text from ScienceDirect