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Title: Nudged Elastic Band Simulations of Kink Pairs in Tungsten

Abstract

Atomistic techniques have been used to calculate energy barriers for dislocation motion that control the strength (yield stress and flow stress) of the material. In particular, the calculations focus on the change in enthalpy as a straight dislocation moves through the crystal lattice (the Peierls barrier) and kink pair formation enthalpy that controls the thermally activated double-kink mechanism important at low to moderate stresses. A novel means of assessing kink widths within atomistic simulations is introduced.

Authors:
 [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1179425
Report Number(s):
LLNL-TR-666244
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Cereceda, D., and Marian, J. Nudged Elastic Band Simulations of Kink Pairs in Tungsten. United States: N. p., 2015. Web. doi:10.2172/1179425.
Cereceda, D., & Marian, J. Nudged Elastic Band Simulations of Kink Pairs in Tungsten. United States. doi:10.2172/1179425.
Cereceda, D., and Marian, J. Fri . "Nudged Elastic Band Simulations of Kink Pairs in Tungsten". United States. doi:10.2172/1179425. https://www.osti.gov/servlets/purl/1179425.
@article{osti_1179425,
title = {Nudged Elastic Band Simulations of Kink Pairs in Tungsten},
author = {Cereceda, D. and Marian, J.},
abstractNote = {Atomistic techniques have been used to calculate energy barriers for dislocation motion that control the strength (yield stress and flow stress) of the material. In particular, the calculations focus on the change in enthalpy as a straight dislocation moves through the crystal lattice (the Peierls barrier) and kink pair formation enthalpy that controls the thermally activated double-kink mechanism important at low to moderate stresses. A novel means of assessing kink widths within atomistic simulations is introduced.},
doi = {10.2172/1179425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 16 00:00:00 EST 2015},
month = {Fri Jan 16 00:00:00 EST 2015}
}

Technical Report:

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