First Principles Calculations of Nanostructured Y2O3 Interface with Ferritic Matrix
EMSL Project ID
43993
Abstract
To generate exceedingly high energy throughput to meet our energy needs almost all the advanced nuclear reactor concepts require operations under severe conditions of temperatures and radiation. The primary challenge to realizing such a reactor is to develop the cladding and structural components for fission reactors and the first wall and blanket structural materials for fusion systems that can maintain structural integrity over long periods of time under these harsh operating conditions. Precipitation hardened alloys like nanostructured ferritic alloys are considered excellent candidate materials for such structural applications as they exhibit exceptionally high creep strength due to the presence of nanometer sized Y-Ti-O precipitates (NPs). The mechanical properties of these alloys depend at least in part on the characteristics of the precipitate-matrix interface. Experimentally it has been observed that yttria (Y2O3) precipitates exhibit similar structural features as these NPs, such as formation of core-shell structures. The objective of this computational proposal is to understand the atomic level interactions between yttria precipitates and ferritic matrix. Further, we plan to study the effect of alloying elements within the ferritic matrix on the characteristics of yttria/matrix interface. We intend to carry out a range of computer simulations based on density functional theory using the VASP (Vienna Ab Initio Simulation Package) code. Besides providing atomic level interactions, the proposed calculations will provide the interfacial energy of the Fe/Y2O3 interface, which will later be used in a phase-field model to predict the microstructural evolution under irradiation and link the microstructure with the mechanical properties of these alloys. As some of these calculations are computationally intensive requiring a few hundred processors, we request for a computational allocation of 30,000 node-hours.
Project Details
Project type
Limited Scope
Start Date
2011-04-04
End Date
2011-05-13
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members