Bond-order reactive force fields for molecular dynamics simulations of crystalline silica

Cowen, Benjamin

doi:10.1016/j.commatsci.2015.09.042

Cited by 14 publications

(7 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To describe the charge transfer and reactivity at the crack tip, a reactive force field (Aktulga et al, 2012) was employed via the ReaxFF parameters of Fogarty et al (2010). Cowen and El-Genk (2016) demonstrated that this force field recovers properties of quartz within ∼5% of experimental measurements. Furthermore, we assessed the performance of this force field in predicting the CO 2 -quartz interactions by comparing ReaxFF MD results to the adsorption energy of CO 2 from density functional theory calculations and to the transverse density profiles from non-reactive MD simulations.…”

Section: Methodsmentioning

confidence: 99%

Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments

Simeski

Ihme

2023

JGR Solid Earth

View full text Add to dashboard Cite

The stimulation of crack growth in quartz and siliceous materials by injecting carbon dioxide (CO2) represents a key technology in long‐term carbon storage and in the development of natural gas wells. While this technology is widely used, the molecular impact of CO2 interactions on the solid matrix is only incompletely understood. In this work, we employ reactive molecular dynamics simulations to study how the CO2 fluid environment affects the mechanical properties of pre‐cracked single‐crystal quartz. The thermodynamic conditions of interest are those relevant to subsurface reservoirs. We report how structural properties of quartz—bond length distribution and crack tip shape—evolve upon introduction of a fluid. These properties are directly related to macroscopic quantities of the global stress–strain curves, thus reaffirming the inherent coupling across multiple scales for fluid–solid interactions in the subsurface. We find that CO2 reduces the fracture toughness of quartz by 12.1% compared to that of quartz in vacuum, thereby promoting crack growth and enhancing fluid transport in the subsurface.

show abstract

Section: Methodsmentioning

confidence: 99%

Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments

Simeski

Ihme

2023

JGR Solid Earth

View full text Add to dashboard Cite

show abstract

“…The selection of the appropriate interatomic potential for a particular material and investigation is arguably the most important part of carrying out successful MD simulations. Cowen and El-Genk [24,25] have recently reviewed proposed potentials for characterizing crystalline silica. These include the pair potentials [26][27][28][29], the many-body, Tersoff-derived potential with no Coulombics [30], and the bond-order reactive potentials of COMB10 [31] and ReaxFF [32,33].…”

mentioning

confidence: 99%

“…These include the pair potentials [26][27][28][29], the many-body, Tersoff-derived potential with no Coulombics [30], and the bond-order reactive potentials of COMB10 [31] and ReaxFF [32,33]. The BKS [26] potential has been found most suitable for modeling the properties and the various polymorphs of SiO 2 , with good accuracy and a reasonable computation time-frame [24,25]. The authors [24] have shown that the BKS interatomic potential accurately calculates the equations of state, phase transitions, lattice constants, and cell volume, to within ∼2% of the experimental values, for the α-quartz, coesite, and stishovite.…”

mentioning

confidence: 99%

Estimates of point defect production inα-quartz using molecular dynamics simulations

Cowen

2017

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

Molecular dynamics (MD) simulations are performed to investigate the production of point defects in α-quartz by oxygen and silicon primary knock-on atoms (PKAs) of 0.25–2 keV. The Wigner–Seitz (WS) defect analysis is used to identify the produced vacancies, interstitials, and antisites, and the coordination defect analysis is used to identify the under and over-coordinated oxygen and silicon atoms. The defects at the end of the ballistic phase and the residual defects, after annealing, increase with increased PKA energy, and are statistically the same for the oxygen and silicon PKAs. The WS defect analysis results show that the numbers of the oxygen vacancies and interstitials (VO, Oi) at the end of the ballistic phase is the highest, followed closely by those of the silicon vacancies and interstitials (VSi, Sii). The number of the residual oxygen and silicon vacancies and interstitials are statistically the same. In addition, the under-coordinated OI and SiIII, which are the primary defects during the ballistic phase, have high annealing efficiencies (>89%). The over-coordinated defects of OIII and SiV, which are not nearly as abundant in the ballistic phase, have much lower annealing efficiencies (<63%) that decrease with increased PKA energy.

show abstract

“…ReaxFF potentials are derived from quantum mechanics calculations [31,32] and allow to model the bond formation and breaking with good precision and reasonable computation costs. For our simulations, this information is of critical importance since it allows us to describe precisely the interactions taking place during the ion bombardment near the sample surface.…”

Section: Force Fieldsmentioning

confidence: 99%

Ultra-low energy amorphization of contaminated silicon samples investigated by Molecular Dynamics

Defoort-Levkov¹,

Bahm²,

Philipp³

2023

Preprint

View full text Add to dashboard Cite

Ion beam processes related to focused ion beam (FIB) milling, surface patterning and secondary ion mass spectrometry (SIMS) require precision and control, the quality and cleanliness of the sample being a detrimental factor. Furthermore, several domains of nanotechnology and industry use nano-scaled samples that need to be controlled to an extreme level of precision. To reduce the irradiation-induced damage and to limit the interactions of the ions with the sample, low energy ion beams are used due to their low implantation depths. Yet, low energy ion beams come with a variety of challenges. Indeed, for such low energies, the residual gas molecules in the instrument chamber can adsorb on the sample surface and impact the ion beam processes. In this paper we pursue an investigation on the effects of the most common contaminant, water, sputtered by ultra-low energy ion beams, ranging from 50 to 500 eV and covering the full range of incidence angles, using Molecular Dynamics (MD) simulations with the ReaxFF potential. From this study we show that the expected sputtering yields trends are respected down to the lowest sputtering yields, a region of interest with low damage being obtained for incidence angles around 60 to 75°. We also demonstrate that higher energies induce a larger removal of the water contaminant and at the same time induce an increased amorphization, which produces a trade-off between sample cleanliness and damage.

show abstract

Bond-order reactive force fields for molecular dynamics simulations of crystalline silica

Cited by 14 publications

References 39 publications

Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments

Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments

Estimates of point defect production inα-quartz using molecular dynamics simulations

Ultra-low energy amorphization of contaminated silicon samples investigated by Molecular Dynamics

Contact Info

Product

Resources

About