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Title: Pressure and temperature phase diagram of Gd{sub 2}Ti{sub 2}O{sub 7} under irradiation

The pressure and temperature phase diagram of Gd{sub 2}Ti{sub 2}O{sub 7} under irradiation are calculated by means of molecular dynamics calculations. The critical temperature for amorphization obeys a linear law with pressure. Gd{sub 2}Ti{sub 2}O{sub 7} under irradiation transits towards the fluorite above this temperature and amorphizes below. The configuration of the Ti interstitial reveals to be the key of the amorphizability of Gd{sub 2}Ti{sub 2}O{sub 7}. Its stability depends upon disorder and pressure. Low pressure promotes the stabilization of Ti linked-polyhedra that drive the system to the amorphous state under irradiation. Conversely, high pressure activates its destabilization to interstitials that recombine with vacancies, driving the system to the fluorite structure under irradiation.
Authors:
 [1] ;  [2]
  1. Université Paris-Est, G2I, EA4119, 5 Blvd. Descartes, F-77454 Marne la Vallée Cedex 2 (France)
  2. CEA, DEN, DMN, SCCME, F-91191 Gif-Sur-Yvette Cedex (France)
Publication Date:
OSTI Identifier:
22402651
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AMORPHOUS STATE; CRITICAL TEMPERATURE; FLUORITE; INTERSTITIALS; IRRADIATION; MOLECULAR DYNAMICS METHOD; PHASE DIAGRAMS; STABILITY; STABILIZATION; VACANCIES