From Molecular Dynamics to Kinetic Rate Theory: A Simple Example of Multiscale Modeling

PDF Version Also Available for Download.

Description

Radiation damage formation in iron has been investigated using the method of molecular dynamics simulation. The MD simulations have been used to determine primary defect production parameters for cascade energies up to 50 keV at temperatures from 100 to 900K. The energy dependence of these parameters has been used to determine appropriate neutron-energy-spectrum averaged damage production cross sections for various irradiation environments. Two applications of these effective cross sections are discussed. The first is an evaluation of neutron energy spectrum effects in commercial fission reactor pressure vessels. The second example deals with the use of these cross sections in the ... continued below

Physical Description

8 p.

Creation Information

Greenwood, L.R. & Stoller, R.E. November 30, 1998.

Context

This article 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 article can be viewed below.

Who

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

Sponsor

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 article. Follow the links below to find similar items on the Digital Library.

Description

Radiation damage formation in iron has been investigated using the method of molecular dynamics simulation. The MD simulations have been used to determine primary defect production parameters for cascade energies up to 50 keV at temperatures from 100 to 900K. The energy dependence of these parameters has been used to determine appropriate neutron-energy-spectrum averaged damage production cross sections for various irradiation environments. Two applications of these effective cross sections are discussed. The first is an evaluation of neutron energy spectrum effects in commercial fission reactor pressure vessels. The second example deals with the use of these cross sections in the source term of a kinetic model used to predict void swelling and microstructural evolution. The simulation of the primary damage event by MD involves times less than 100 ps and a size scale of a few tens of nm, while the kinetic simulation encompasses several years and macroscopic sizes. This use of the MD results to develop an improved source term for rate theory modeling provides a simple example of multiscale modeling.

Physical Description

8 p.

Notes

OSTI as DE00003658

Medium: P; Size: 8 pages

Source

  • Fall Meeting of the Materials Research Society, Boston, MA (US), 11/30/1998--12/04/1998

Language

Item Type

Identifier

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

  • Report No.: ORNL/CP-101222
  • Report No.: KC 02 01 04 0
  • Report No.: 41 W6 95 3W 1
  • Grant Number: AC05-96OR22464
  • Office of Scientific & Technical Information Report Number: 3658
  • Archival Resource Key: ark:/67531/metadc676483

Collections

This article 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 article?

When

Dates and time periods associated with this article.

Creation Date

  • November 30, 1998

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

Description Last Updated

  • April 11, 2017, 6:38 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 3

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Greenwood, L.R. & Stoller, R.E. From Molecular Dynamics to Kinetic Rate Theory: A Simple Example of Multiscale Modeling, article, November 30, 1998; Tennessee. (digital.library.unt.edu/ark:/67531/metadc676483/: accessed November 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.