Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

DFT investigation of early stages of nanoindentation of Ni

Published

Author(s)

Francesca M. Tavazza, Lyle E. Levine

Abstract

Density functional theory simulations of diamond tips indenting Ni surfaces are used to study the early stages of nanoindentation. Numerous complex interactions are observed, including Ni-surface deformation during tip approach, the attachment and migration of Ni atoms on the indenter surface, Ni-ejection during early nanoindentation, C-C bond breaking, and C atom removal from the tip. The embedding of C atoms within the Ni sample may explain the tip wear problem encountered during frequent reuse of indenter tips. Since the detailed chemical interactions between the Ni and C atoms play a significant role in all of these behaviors, we conclude that quantum-mechanics-based simulations are critical for even a qualitative assessment of these early-stage mechanisms.
Citation
Journal of Physical Chemistry C

Keywords

DFT, Nanoindentation, Density functional theory, indenter deformation

Citation

Tavazza, F. and Levine, L. (2016), DFT investigation of early stages of nanoindentation of Ni, Journal of Physical Chemistry C (Accessed May 20, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created June 23, 2016, Updated March 16, 2017