MODELLING THERMODYNAMICS OF ALLOYS FOR FUSION APPLICATION . Semi annual report for the Fusion Program

PDF Version Also Available for Download.

Description

This research has two main objectives: (1) The development of computational tools to evaluate alloy properties, using the information contained in thermodynamic functions. We aim at improving the ability of classical potentials to account for complex alloy behavior; and (2) The application of these tools to predict properties of alloys under irradiation. Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In the periods reported previously we develop a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to predict the implications of the ... continued below

Physical Description

PDF-file: 10 pages; size: 0.3 Mbytes

Creation Information

Caro, J A July 31, 2007.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

Who

People and organizations associated with either the creation of this report or its content.

Author

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this report. Follow the links below to find similar items on the Digital Library.

Description

This research has two main objectives: (1) The development of computational tools to evaluate alloy properties, using the information contained in thermodynamic functions. We aim at improving the ability of classical potentials to account for complex alloy behavior; and (2) The application of these tools to predict properties of alloys under irradiation. Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In the periods reported previously we develop a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to predict the implications of the ab initio results of formation energy on the phase diagram of this alloy and to get a detailed insight into the processes leading to precipitation of {alpha}{prime} phase under irradiation. In particular in this period we report on the consequences of the negative heat of formation at low Cr composition on the short range order SRO existing in the {alpha} phase. We elaborate a simple description of SRO on a two phase alloy and compare the predictions with experiments. We provide a key to rationalize a diversity of experiments on SRO versus annealing time or irradiation dose.

Physical Description

PDF-file: 10 pages; size: 0.3 Mbytes

Language

Item Type

Identifier

Unique identifying numbers for this report in the Digital Library or other systems.

  • Report No.: UCRL-TR-233239
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/921763 | External Link
  • Office of Scientific & Technical Information Report Number: 921763
  • Archival Resource Key: ark:/67531/metadc894427

Collections

This report is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this report?

When

Dates and time periods associated with this report.

Creation Date

  • July 31, 2007

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

Description Last Updated

  • Nov. 29, 2016, 8:26 p.m.

Usage Statistics

When was this report last used?

Congratulations! It looks like you are the first person to view this item online.

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Caro, J A. MODELLING THERMODYNAMICS OF ALLOYS FOR FUSION APPLICATION . Semi annual report for the Fusion Program, report, July 31, 2007; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc894427/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.