Surface dependent segregation of Y2O3 in t-ZrO2

Allbwn ymchwil: Cyfraniad at gyfnodolynErthygl

Fersiynau electronig

Dangosydd eitem ddigidol (DOI)

  • CR Stanek
  • RW Grimes
  • MJD Rushton
    Grand Challenges in Ecosystem and the Environment Initiative, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY, UK alexander.papadopulos@plants.ox.ac.uk.
  • KJ McClellan
  • RD Rawlings
Atomistic simulation techniques have been used to predict the preferential segregation of Y3+ ions to the (100), (101) and (110) surfaces of tetragonal zirconia (t-ZrO2). It is found that segregation energetics vary greatly between surfaces. In particular, dopant ions segregate to the top of the (101) surface. Conversely, although they also segregate towards the (100) and (110) surfaces, Y3+ becomes trapped just beneath these surfaces. For all of these surfaces, segregation effects are negligible below 12 angstrom. The surface orientation dependence will result in significant variations in the concentration of yttrium at different surfaces. As a consequence, properties that are a function of defect concentration and distribution will be surface dependent. Predictive understanding of such segregation effects will provide the possibility of better engineered devices for a variety of thermal and electrochemical applications.
Iaith wreiddiolAnadnabyddus
Tudalennau (o-i)445-453
Nifer y tudalennau9
CyfnodolynPhilosophical Magazine Letters
Cyfrol85
Rhif y cyfnodolyn9
Dynodwyr Gwrthrych Digidol (DOIs)
StatwsCyhoeddwyd - 1 Medi 2005
Cyhoeddwyd yn allanolIe
Gweld graff cysylltiadau