Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond

doi:10.1103/PhysRevB.93.174113

Title: Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond

Abstract

Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elastic constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than themore »« less

Authors:

Hmiel, A. ^[1]; Winey, J. M. ^[1]; Gupta, Y. M. ^[1]; Desjarlais, M. P. ^[2]

Washington State Univ., Pullman, WA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: 2016-05-23

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP) (NA-10)

OSTI Identifier:: 1328745

Alternate Identifier(s):: OSTI ID: 1254206; OSTI ID: 1334535

Report Number(s):: SAND-2016-9948J
Journal ID: ISSN 2469-9950; PRBMDO; 648006

Grant/Contract Number:: AC04-94AL85000; NA0002007

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 93; Journal Issue: 17; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Hmiel, A., Winey, J. M., Gupta, Y. M., and Desjarlais, M. P. Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond.  United States: N. p., 2016. 
        Web.  doi:10.1103/PhysRevB.93.174113.

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                    Hmiel, A., Winey, J. M., Gupta, Y. M., & Desjarlais, M. P. Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond.  United States.  doi:10.1103/PhysRevB.93.174113.

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                    Hmiel, A., Winey, J. M., Gupta, Y. M., and Desjarlais, M. P. Mon .  
        "Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond".  United States.  doi:10.1103/PhysRevB.93.174113.  https://www.osti.gov/servlets/purl/1328745.

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@article{osti_1328745,

  title        = {Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond},

  author       = {Hmiel, A. and Winey, J. M. and Gupta, Y. M. and Desjarlais, M. P.},

  abstractNote = {Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elastic constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Lastly, our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.},

  doi          = {10.1103/PhysRevB.93.174113},

  journal      = {Physical Review B},

  number       = 17,

  volume       = 93,

  place        = {United States},

  year         = {2016},

  month        = {5}

}

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DOI: 10.1103/PhysRevB.93.174113

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
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Projector augmented-wave method
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Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Generalized Gradient Approximation Made Simple
journal, October 1996

Projector augmented-wave method
journal, December 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996