Tavazza, F.
and Levine, L.
(2016),
DFT investigation of early stages of nanoindentation of Ni, Journal of Physical Chemistry C (Accessed April 30, 2026)
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DFT investigation of early stages of nanoindentation of Ni
Published
Author(s)
,
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
Pub Type
Journals
Keywords
DFT, Nanoindentation, Density functional theory, indenter deformation
Citation
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Created June 23, 2016, Updated March 16, 2017