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

D. E. Segall·Alejandro Strachan·Sohrab Ismail-Beigi·William A. Goddard III·T. A. Arias
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Abstract

This manuscript explores the apparent discrepancy between experimental data and theoretical calculations of the lattice resistance of bcc tantalum. We present the first results for the temperature dependence of the Peierls stress in this system and the first ab initio calculation of the zero-temperature Peierls stress to employ periodic boundary conditions, which are those best suited to the study of metallic systems at the electron-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 do find that the common techniques for such extrapolation indeed tend to underestimate the zero-temperature limit, the amount of the underestimation which we observe is only 10-20%, leaving open the possibility that mechanisms other than the simple Peierls stress are important in controlling the process of low temperature slip.

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D. E. Segall, Alejandro Strachan, Sohrab Ismail-Beigi, William A. Goddard III, T. A. Arias. 2002-12-09. Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum. https://doi.org/10.1103/physrevb.68.014104

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