Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

R. Ravelo, T. C. Germann, O. Guerrero, Q. An, and B. L. Holian

Phys. Rev. B 88, 134101 – Published 3 October 2013; Erratum Phys. Rev. B 89, 099902 (2014)

Abstract

We report on large-scale nonequilibrium molecular dynamics simulations of shock wave compression in tantalum single crystals. Two new embedded atom method interatomic potentials of Ta have been developed and optimized by fitting to experimental and density functional theory data. The potentials reproduce the isothermal equation of state of Ta up to 300 GPa. We examined the nature of the plastic deformation and elastic limits as functions of crystal orientation. Shock waves along (100), (110), and (111) exhibit elastic-plastic two-wave structures. Plastic deformation in shock compression along (110) is due primarily to the formation of twins that nucleate at the shock front. The strain-rate dependence of the flow stress is found to be orientation dependent, with (110) shocks exhibiting the weaker dependence. Premelting at a temperature much below that of thermodynamic melting at the shock front is observed in all three directions for shock pressures above about 180 GPa.

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Received 31 May 2013

DOI:https://doi.org/10.1103/PhysRevB.88.134101

Erratum

Erratum: Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations [Phys. Rev. B 88, 134101 (2013)]

R. Ravelo, T. C. Germann, O. Guerrero, Q. An, and B. L. Holian

Phys. Rev. B 89, 099902 (2014)

Authors & Affiliations

R. Ravelo^1,2,*, T. C. Germann^3,†, O. Guerrero^4,‡, Q. An^5,§, and B. L. Holian^3,∥

¹Physics Department and Materials Research Institute, University of Texas, El Paso, Texas 79968-0515, USA
²X-Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
³Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
⁴Physics Department, University of Texas, El Paso, Texas 79968-0515, USA
⁵Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA

^*Corresponding author: rravelo@utep.edu
^†tcg@lanl.gov
^‡oguerrero@miners.utep.edu
^§anqi@caltech.edu
^∥blh@lanl.gov

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Vol. 88, Iss. 13 — 1 October 2013

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