Goddard, William and An, Qi and Ma, Yanzhang (2018) Atomistic simulations of the impact of extreme conditions of pressure, shear, and temperature on structures and properties of materials. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20181108-161858031
Full text is not posted in this repository. Consult Related URLs below.
Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20181108-161858031
Abstract
Extreme conditions of pressure, shear, and temp. can dramatically modify the structures and properties of materials. We will give some examples including the exptl. application of large plastic shear on graphite to form hexagonal diamond at extremely low pressures of 0.4 GPa and nanocryst. cubic diamond at the extremely low pressures of 0.7 GPa, which are 50 to 100 times lower than the transformation pressures under hydrostatic compression. We have simulated this with a combination of Quantum mechanics (QM) and ReaxFF reactive force field method the transformation of NNO and NPO triat. mols. into stable three dimensional polymers, which we simulated with QM the transformation of bcc. Li into interstitial electron solids which we simulated with QM and eFF methods.
| Item Type: | Conference or Workshop Item (Paper) | ||||||
|---|---|---|---|---|---|---|---|
| Related URLs: |
| ||||||
| ORCID: |
| ||||||
| Additional Information: | © 2018 American Chemical Society. | ||||||
| Record Number: | CaltechAUTHORS:20181108-161858031 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20181108-161858031 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 90777 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 14 Nov 2018 19:29 | ||||||
| Last Modified: | 03 Oct 2019 20:28 |
Repository Staff Only: item control page
