Structure and Properties of the Fe/Y2O3 Interface from First Principles Calculations
- Los Alamos National Laboratory
Fundamentals of radiation damage are: (1) Formation of Frenkel pair (interstitial-vacancy pair) defects in the lattice; (2) Concentration of Frenkel pair defects >>> thermal equilibrium thermodynamic concentration; and (3) The radiation damage response of a material is determined by the fate of these excess Frenkel pair defects in the lattice. The objective is to understand the electronic and atomic structure of Fe/Y{sub 2}O{sub 3} interface and segregation behavior of the alloying elements at the interface. The significance of the results of this report are: (1) Provides a science based approach to design new radiation resistant materials. Obtained two controlling parameters - Dislocation density (composition, orientation relationship) and Oxygen partial pressure; (2) Applicable to any other metal/oxide interfaces (both functional and structural properties at the interface) - (a) Nano Catalysts: Oxide-supported metal catalysts Ni/ZrO{sub 2}, (b) Thermal barrier coatings (Ni/Al{sub 2}O{sub 3}), (c) Corrosion of metals and alloys.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1048687
- Report Number(s):
- LA-UR-12-23682; TRN: US1204244
- Resource Relation:
- Conference: Conference on the Application of Accelerators in Research and Industry(CAARI), 2012 ; 2012-08-05 - 2012-08-05 ; Forth Worth, Texas, United States
- Country of Publication:
- United States
- Language:
- English
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