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Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum

Segall, D. E. and Strachan, Alejandro and Goddard, William A., III and Ismail-Beigi, Sohrab and Arias, T. A. (2003) Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum. Physical Review B, 68 (1). Art. No. 014104. ISSN 0163-1829. doi:10.1103/physrevb.68.014104.

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We explore the apparent discrepancy between experimental data and theoretical calculations of the lattice resistance of bcc tantalum. We present an empirical potential calculation for the temperature dependence of the Peierls stress in this system and an ab initio calculation of the zero-temperature Peierls stress, which employs periodic boundary conditions, those best suited to the study of metallic systems at the electronic-structure level. Our ab initio value for the Peierls stress is over five times larger than current extrapolations of experimental lattice resistance to zero temperature. Although we find that the common techniques for such extrapolation indeed tend to underestimate the zero-temperature limit, the amount of the underestimation we observe is only 10%-20%, leaving open the possibility that mechanisms other than the lattice resistance to motion of an isolated, straight dislocation are important in controlling the process of low-temperature slip.

Item Type:Article
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URLURL TypeDescription Paper
Strachan, Alejandro0000-0002-4174-9750
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2003 American Physical Society. (Received 6 December 2002; revised manuscript received 21 April 2003; published 10 July 2003) The authors would like to thank Guofeng Wang for providing us with the parameters for the qEAM potential. This work was supported by an ASCI ASAP Level 2 grant (Contract Nos. B338297 and B347887). Computational support on ASCI Blue Pacific was provided through the Cal-Tech DOE ASCI center. We thank the members of the H division at Lawrence Livermore National Laboratories for providing the Ta pseudopotential, the Mo MGPT code, and many useful discussions.
Funding AgencyGrant Number
Department of Energy (DOE)B338297
Department of Energy (DOE)B347887
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Issue or Number:1
Classification Code:PACS number(s): 62.20.Fe, 71.15.Mb, 71.15.Pd
Record Number:CaltechAUTHORS:20190626-121728804
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:96741
Deposited By: George Porter
Deposited On:26 Jun 2019 20:52
Last Modified:16 Nov 2021 17:23

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