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Title: Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets

A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments are becoming increasingly sophisticated, there has been little work on exploiting the textured nature of polycrystalline targets to gain information on sample response. Here, we describe how to generate simulated x-ray diffraction patterns from materials with an arbitrary texture function subject to a general deformation gradient. We will present simulations of Debye-Scherrer x-ray diffraction from highly textured polycrystalline targets that have been subjected to uniaxial compression, as may occur under planar shock conditions. In particular, we study samples with a fibre texture, and find that the azimuthal dependence of the diffraction patterns contains information that, in principle, affords discrimination between a number of similar shock-deformation mechanisms. For certain cases, we compare our method with results obtained by taking the Fourier transform of the atomic positions calculated by classical molecular dynamics simulations. Illustrative results are presented for the shock-induced α–ϵ phase transition in iron, the α–ω transition in titanium and deformation due to twinning in tantalum that is initially preferentially textured along [001] and [011]. In conclusion, the simulationsmore » are relevant to experiments that can now be performed using 4th generation light sources, where single-shot x-ray diffraction patterns from crystals compressed via laser-ablation can be obtained on timescales shorter than a phonon period.« less
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4]
  1. Clarendon Lab. Univ. of Oxford, Oxford (United Kingdom)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Clarendon Lab. Univ. of Oxford, Oxford (United Kingdom); Univ. of York, York (United Kingdom)
Publication Date:
Report Number(s):
LLNL-JRNL-742625
Journal ID: ISSN 0021-8979; TRN: US1800691
Grant/Contract Number:
AC52-07NA27344; B595954
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 118; Journal Issue: 6; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1414361
Alternate Identifier(s):
OSTI ID: 1421216

McGonegle, David, Milathianaki, Despina, Remington, Bruce A., Wark, Justin S., and Higginbotham, Andrew. Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets. United States: N. p., Web. doi:10.1063/1.4927275.
McGonegle, David, Milathianaki, Despina, Remington, Bruce A., Wark, Justin S., & Higginbotham, Andrew. Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets. United States. doi:10.1063/1.4927275.
McGonegle, David, Milathianaki, Despina, Remington, Bruce A., Wark, Justin S., and Higginbotham, Andrew. 2015. "Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets". United States. doi:10.1063/1.4927275. https://www.osti.gov/servlets/purl/1414361.
@article{osti_1414361,
title = {Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets},
author = {McGonegle, David and Milathianaki, Despina and Remington, Bruce A. and Wark, Justin S. and Higginbotham, Andrew},
abstractNote = {A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments are becoming increasingly sophisticated, there has been little work on exploiting the textured nature of polycrystalline targets to gain information on sample response. Here, we describe how to generate simulated x-ray diffraction patterns from materials with an arbitrary texture function subject to a general deformation gradient. We will present simulations of Debye-Scherrer x-ray diffraction from highly textured polycrystalline targets that have been subjected to uniaxial compression, as may occur under planar shock conditions. In particular, we study samples with a fibre texture, and find that the azimuthal dependence of the diffraction patterns contains information that, in principle, affords discrimination between a number of similar shock-deformation mechanisms. For certain cases, we compare our method with results obtained by taking the Fourier transform of the atomic positions calculated by classical molecular dynamics simulations. Illustrative results are presented for the shock-induced α–ϵ phase transition in iron, the α–ω transition in titanium and deformation due to twinning in tantalum that is initially preferentially textured along [001] and [011]. In conclusion, the simulations are relevant to experiments that can now be performed using 4th generation light sources, where single-shot x-ray diffraction patterns from crystals compressed via laser-ablation can be obtained on timescales shorter than a phonon period.},
doi = {10.1063/1.4927275},
journal = {Journal of Applied Physics},
number = 6,
volume = 118,
place = {United States},
year = {2015},
month = {8}
}