Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond
- Washington State Univ., Pullman, WA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)
- Grant/Contract Number:
- AC04-94AL85000; NA0002007
- OSTI ID:
- 1328745
- Alternate ID(s):
- OSTI ID: 1254206; OSTI ID: 1334535
- Report Number(s):
- SAND-2016-9948J; PRBMDO; 648006
- Journal Information:
- Physical Review B, Vol. 93, Issue 17; ISSN 2469-9950
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Tensorial stress−strain fields and large elastoplasticity as well as friction in diamond anvil cell up to 400 GPa
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journal | October 2019 |
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