LDA Calculations of Dislocation Mobility in Fe & Mo

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This Project was a collaborative effort between Murray Daw (Clemson) and Daryl Chrzan (LBNL/UCB). The main goal of this project was to accomplish the first-ever first principles calculations of the structure of the screw dislocation in Fe and to study the effects of stress and magnetization. The calculations were completed and reported at conferences. During the work on this project, the collaboration also tackled an important related question - the effect of periodic boundary conditions in dislocation dalculations on the stress-state. The solution to the problem for this particular case has had much broader impact than the specific results of ... continued below

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Daw, Murray S. & Chrzan, Daryl July 13, 2007.

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Description

This Project was a collaborative effort between Murray Daw (Clemson) and Daryl Chrzan (LBNL/UCB). The main goal of this project was to accomplish the first-ever first principles calculations of the structure of the screw dislocation in Fe and to study the effects of stress and magnetization. The calculations were completed and reported at conferences. During the work on this project, the collaboration also tackled an important related question - the effect of periodic boundary conditions in dislocation dalculations on the stress-state. The solution to the problem for this particular case has had much broader impact than the specific results of the calculation in iron. This technique was published in Computational Materials Science, and has been applied recently to the study of dislocations on nanotubes (submitted). Finally, the collaboration considered the application of scaling formalism to a simple problem of dislocation emission from a single, stress-actived source. The result is a very elegant, compact solution to a simple textbook problem, which was published in Phil Mag. This result lays the foundation for continuing work on applying scaling formalism to dynamics of more complex dislocation problems.

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  • Report No.: DOE-ER-46031-1
  • Grant Number: FG02-03ER46031
  • DOI: 10.2172/910152 | External Link
  • Office of Scientific & Technical Information Report Number: 910152
  • Archival Resource Key: ark:/67531/metadc888164

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Creation Date

  • July 13, 2007

Added to The UNT Digital Library

  • Sept. 22, 2016, 2:13 a.m.

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  • Nov. 7, 2016, 2:12 p.m.

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Daw, Murray S. & Chrzan, Daryl. LDA Calculations of Dislocation Mobility in Fe & Mo, report, July 13, 2007; United States. (digital.library.unt.edu/ark:/67531/metadc888164/: accessed October 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.