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Atomistic simulations of the impact of extreme conditions of pressure, shear, and temperature on structures and properties of materials

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

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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:
URLURL TypeDescription
https://global.acs.org/events/256th-acs-national-meeting-expositionOrganizationConference Website
ORCID:
AuthorORCID
Goddard, William0000-0003-0097-5716
An, Qi0000-0003-4838-6232
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

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