Superior hardness and stiffness of diamond nanoparticles

Quandt, Alexander; Popov, Igor; Tomanek, David

doi:10.1016/j.carbon.2020.02.076

Authorized Users Only

2020

Authors

Quandt, Alexander
Popov, Igor

Tomanek, David

Article (Published version)

Metadata

Show full item record

Abstract

We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension.

Keywords:

Stability / Nanoparticle / Hardness / DFT / Calculation / ab initio

Source:
Carbon, 2020, 162, 497-501

Publisher:

Pergamon-Elsevier Science Ltd, Oxford

Funding / projects:

NSF/AFOSR EFRI 2DARE grant [EFMA-1433459]
Materials for Energy Research Group (MERG) at the University of the Witwatersrand
DST-NRF Centre of Excellence in Strong Materials (CoE-SM) at the University of the Witwatersrand
Mandelstam Institute for Theoretical Physics (MITP)
Simons Foundation [509116]

DOI: 10.1016/j.carbon.2020.02.076

ISSN: 0008-6223

WoS: 000526113000054

Scopus: 2-s2.0-85081009762

[ Google Scholar ]


	5

TY  - JOUR
AU  - Quandt, Alexander
AU  - Popov, Igor
AU  - Tomanek, David
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1355
AB  - We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Carbon
T1  - Superior hardness and stiffness of diamond nanoparticles
EP  - 501
SP  - 497
VL  - 162
DO  - 10.1016/j.carbon.2020.02.076
ER  -

@article{
author = "Quandt, Alexander and Popov, Igor and Tomanek, David",
year = "2020",
abstract = "We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Carbon",
title = "Superior hardness and stiffness of diamond nanoparticles",
pages = "501-497",
volume = "162",
doi = "10.1016/j.carbon.2020.02.076"
}

Quandt, A., Popov, I.,& Tomanek, D.. (2020). Superior hardness and stiffness of diamond nanoparticles. in Carbon
Pergamon-Elsevier Science Ltd, Oxford., 162, 497-501.
https://doi.org/10.1016/j.carbon.2020.02.076

Quandt A, Popov I, Tomanek D. Superior hardness and stiffness of diamond nanoparticles. in Carbon. 2020;162:497-501.
doi:10.1016/j.carbon.2020.02.076 .

Quandt, Alexander, Popov, Igor, Tomanek, David, "Superior hardness and stiffness of diamond nanoparticles" in Carbon, 162 (2020):497-501,
https://doi.org/10.1016/j.carbon.2020.02.076 . .