Accurate atomistic simulations of the Peierls barrier and kink-pair formation energy for {lt}111{gt} screw dislocations in bcc-Mo

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Using multi-ion MGPT interatomic potentials derived from first- principles generalized pseudopotential theory, we have performed accurate atomistic simulations on the energetic of dislocation motion in the bcc transition metal Mo. Our calculated results include the (110) and (211) generalized stacking fault ({gamma}) energy surfaces, the Peierls stress required to move an ideal straight <111> screw dislocation, and the kink-pair formation energy for nonstraight screw dislocations. Many-body angular forces, which are accounted for in the present theory through explicit three- and four-ion potentials, are quantitatively important to such properties for the bcc transition metals. This is demonstrated explicitly through the calculated ... continued below

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23 p.; Other: FDE: PDF; PL:

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Xu, W. & Moriarty, J.A. May 23, 1997.

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Description

Using multi-ion MGPT interatomic potentials derived from first- principles generalized pseudopotential theory, we have performed accurate atomistic simulations on the energetic of dislocation motion in the bcc transition metal Mo. Our calculated results include the (110) and (211) generalized stacking fault ({gamma}) energy surfaces, the Peierls stress required to move an ideal straight <111> screw dislocation, and the kink-pair formation energy for nonstraight screw dislocations. Many-body angular forces, which are accounted for in the present theory through explicit three- and four-ion potentials, are quantitatively important to such properties for the bcc transition metals. This is demonstrated explicitly through the calculated {gamma} surfaces, which are found to be 10-50% higher in energy than those obtained with pure radial-force models. The Peierls stress for an applied <111>/{l_brace}112{r_brace} shear is computed to be about 0.025{mu}, where {mu} is the bulk shear modulus. For zero applied stress, stable kink pairs are predicted to form for kink lengths greater than 4b, where b is the magnitude of the Burgers vector. For long kinks greater than 15b, the calculated asymptotic value of the kink-pair formation energy is 2.0 eV.

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23 p.; Other: FDE: PDF; PL:

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OSTI as DE98052022

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  • American Physical Society meeting, Kansas City, MO (United States), 17-21 Mar 1997

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  • Other: DE98052022
  • Report No.: UCRL-JC--126647
  • Report No.: CONF-9703106--
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 582060
  • Archival Resource Key: ark:/67531/metadc695922

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  • May 23, 1997

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  • Aug. 14, 2015, 8:43 a.m.

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  • Feb. 16, 2016, 1:35 p.m.

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Xu, W. & Moriarty, J.A. Accurate atomistic simulations of the Peierls barrier and kink-pair formation energy for {lt}111{gt} screw dislocations in bcc-Mo, article, May 23, 1997; California. (digital.library.unt.edu/ark:/67531/metadc695922/: accessed October 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.