Mechanical properties and defect sensitivity of diamond nanothreads
RE Roman, K Kwan, SW Cranford - Nano letters, 2015 - ACS Publications
One of the newest carbon allotropes synthesized are diamond nanothreads. Using
molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension …
molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension …
Different etching mechanisms of diamond by oxygen and hydrogen plasma: a reactive molecular dynamics study
Understanding the plasma etching mechanism of diamond is of great significance to
promote diamond applications; however, insights into the atomic-scale etching mechanisms …
promote diamond applications; however, insights into the atomic-scale etching mechanisms …
[HTML][HTML] Oxidative etching mechanism of the diamond (100) surface
JI Enriquez, F Muttaqien, M Michiuchi, K Inagaki… - Carbon, 2021 - Elsevier
We performed density functional theory calculations with van der Waals corrections to
elucidate diamond oxidation mechanism on the atomic-level which could lead to insights …
elucidate diamond oxidation mechanism on the atomic-level which could lead to insights …
A reactive molecular dynamics study of hyperthermal atomic oxygen erosion mechanisms for graphene sheets
Carbon-based composite materials are widely used in the aerospace field due to their light
weight and excellent physical/chemical properties. The mechanisms of the erosion process …
weight and excellent physical/chemical properties. The mechanisms of the erosion process …
The mechanism of superheated steam affecting the quality of in-situ pyrolysates of oil shale kerogen: Part A-saturation of pyrolytic organics
F Zhao, B Li, L Zhang, D Che, S Liu - Fuel, 2022 - Elsevier
In this work, the effect of superheated steam on pyrolysates for in-situ pyrolysis of kerogen
was investigated through ReaxFF molecular dynamics simulation in terms of the saturation …
was investigated through ReaxFF molecular dynamics simulation in terms of the saturation …
Barrier mechanism of multilayers graphene coated copper against atomic oxygen irradiation
H Zhang, S Ren, J Pu, Q Xue - Applied Surface Science, 2018 - Elsevier
Graphene has been demonstrated as a protective coating for Cu under ambient condition
because of its high impermeability and light-weight oxidation barrier. However, it lacks the …
because of its high impermeability and light-weight oxidation barrier. However, it lacks the …
Atomistic insights into the protection failure of the graphene coating under the hyperthermal impacts of reactive oxygen species: ReaxFF-based molecular dynamics …
N Amiri, JB Ghasemi, H Behnejad - Applied Surface Science, 2021 - Elsevier
ReaxFF-based molecular dynamics was used to demonstrate the limited coating effect of
pristine graphene in protecting a typical Ni (1 1 1) substrate against hyperthermal oxygen …
pristine graphene in protecting a typical Ni (1 1 1) substrate against hyperthermal oxygen …
C–C bond rupture initiated graphitization achieves highly efficient diamond polishing
Diamond is the ultimate semiconductor for power devices that operate at high-power, high-
temperature, and high-frequency conditions. However, diamond polishing is challenging …
temperature, and high-frequency conditions. However, diamond polishing is challenging …
Atomistic-scale investigations of hyperthermal oxygen–graphene interactions via reactive molecular dynamics simulation: The gas effect
Hyperthermal atomic oxygen (AO) bombardment to thermal protection system surface has
been identified to impact the aerodynamic heating significantly, due to complex chemical …
been identified to impact the aerodynamic heating significantly, due to complex chemical …
Burning graphene layer-by-layer
Graphene, in single layer or multi-layer forms, holds great promise for future electronics and
high-temperature applications. Resistance to oxidation, an important property for high …
high-temperature applications. Resistance to oxidation, an important property for high …