Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond
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 »
- Authors:
-
[1]
; [1]
; [1]
; [2]
- Washington State Univ., Pullman, WA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Report Number(s):
- SAND-2016-9948J
Journal ID: ISSN 2469-9950; PRBMDO; 648006
- Grant/Contract Number:
- AC04-94AL85000; NA0002007
- 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)
- 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
- OSTI Identifier:
- 1328745
- Alternate Identifier(s):
- OSTI ID: 1254206; OSTI ID: 1334535
- Free Publicly Accessible Full Text
- Accepted Manuscript (Publisher)
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1103/PhysRevB.93.174113