The ReaxFF reactive force-field: development, applications and future directions

TP Senftle, S Hong, MM Islam, SB Kylasa… - npj Computational …, 2016 - nature.com
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …

Atomistic studies of nanoindentation—A review of recent advances

CJ Ruestes, IA Alhafez, HM Urbassek - Crystals, 2017 - mdpi.com
This review covers areas where our understanding of the mechanisms underlying
nanoindentation has been increased by atomistic studies of the nanoindentation process …

Insights into friction dependence of carbon nanoparticles as oil-based lubricant additive at amorphous carbon interface

X Li, X Xu, Y Zhou, KR Lee, A Wang - Carbon, 2019 - Elsevier
Solid-liquid lubricating system, composed of amorphous carbon (aC) and fluid lubricant,
arouses enormous interest due to its excellent tribological performance. However, the …

Tailoring the nanostructure of graphene as an oil-based additive: toward synergistic lubrication with an amorphous carbon film

X Li, D Zhang, X Xu, KR Lee - ACS Applied Materials & Interfaces, 2020 - ACS Publications
Graphene exhibits great potential as a lubricant additive to enhance the antifriction capacity
of moving mechanical components in synergism with amorphous carbon (aC) as a solid …

Microscopic residual stress evolution at the SiC/Al interface during nanoindentation via molecular dynamics simulation

Y Liu, Q Wang, C Lu, T Xue, B Hu, C Zhang - Surfaces and Interfaces, 2022 - Elsevier
We investigated the evolution of structure and microscopic residual stress at the SiC/Al
interface at the atomic scale during nanoindentation by using molecular dynamics …

Mechanism of contact pressure-induced friction at the amorphous carbon/alpha olefin interface

X Li, A Wang, KR Lee - npj Computational Materials, 2018 - nature.com
Combining an amorphous carbon (aC) film with a lubricating oil can significantly improve the
friction performance and lifetime of moving mechanical components. However, the friction …

Friction dependence on the textured structure of an amorphous carbon surface: A reactive molecular dynamics study

N Du, C Feng, K Chen, J Qiao, D Zhang, X Li - Applied Surface Science, 2023 - Elsevier
Amorphous carbon (aC) film provides ultralow friction when combined with lubricating oil.
However, it is unclear how textured surfaces affect the friction behavior of aC at atomic scale …

Insights into superlow friction and instability of hydrogenated amorphous carbon/fluid nanocomposite interface

X Li, X Xu, J Qi, D Zhang, A Wang… - ACS Applied Materials & …, 2021 - ACS Publications
Hydrogenated amorphous carbon (aC: H) film exhibits the superlubricity phenomena as
rubbed against dry sliding contacts. However, its antifriction stability strongly depends on the …

Insights on low-friction mechanism of amorphous carbon films from reactive molecular dynamics study

X Li, A Wang, KR Lee - Tribology international, 2019 - Elsevier
The dependence of friction behaviors of the self-mated aC system on sliding velocity, v, and
contact pressure, P, was investigated systematically by reactive molecular dynamics …

[HTML][HTML] Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation

J Gao, X Luo, W Xie, Y Qin, RMM Hasan, P Fan - Applied Surface Science, 2023 - Elsevier
The study investigated the bias-induced oxidation through ReaxFF molecular dynamics
simulations in order to bridge the knowledge gaps in the understanding of physical …