276 citations · 1.3k across the 29 of their papers we have counts for
31 papers
ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan +7
Empirical reactive force field (RFF) molecular dynamics enables atomistic simulation of bond breaking, bond formation, charge redistribution, and structural evolution in chemically…
Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics
Abhijeet Dhakane, Alireza Sepehrinezhad, William Prudnick +5
Wurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (E) constrain the operating window between polarization…
Electric-field effects on defect migration energetics in GaN
Farshid Reza, Hamdy Arkoub, Alexander S. Hauck +2
A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this…
Lifetime Sample Tracking (LiST): A Data Platform for Materials Science
Anthony Richardella, Isaiah A Moses, Konrad Hilse +9
The 2D Crystal Consortium Materials Innovation Platform (2DCC-MIP) is an NSF supported national user facility focused on advancing the synthesis of 2D materials, monolayers, surfac…
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
Chad E. Junkermeier, Kat Lavarez, R. Martin Adra +6
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstra…
A molecular dynamics simulation of the abrupt changes in the thermodynamic properties of water after formation of nano-bubbles / nano-cavities induced by passage of charged particles
Ramin Abolfath, Niayesh Afshordi, Sohrab Rahvar +6
We present a multi-scale formalism that accounts for the formation of nano-scale bubbles/cavities owing to a burst of water molecules after the passage of high energy charged parti…
Direct Fabrication of Atomically Defined Pores in MXenes
Matthew G. Boebinger, Dundar E. Yilmaz, Ayana Ghosh +7
Controlled fabrication of nanopores in atomically thin two-dimensional material offers the means to create robust membranes needed for ion transport, nanofiltration, and DNA sensin…
Strain fluctuations unlock ferroelectricity in wurtzites
Steven M. Baksa, Simon Gelin, Seda Oturak +8
Ferroelectrics are of practical interest for non-volatile data storage due to their reorientable, crystallographically defined polarization. Yet efforts to integrate conventional f…
A Reactive Force Field Approach to Modeling Corrosion of NiCr Alloys in Molten FLiNaK Salts
Hamdy Arkoub, Swarit Dwivedi, Adri C. T. van Duin +1
The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F ions.…
Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations
Mike Pols, Adri C. T. van Duin, Sofía Calero +1
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associa…
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS
Karen Mohammadtabar, Enrique Guerrero, Sergio Romero Garcia +4
The properties of can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of for various appl…
Atomic-scale modeling of the thermal decomposition of titanium(IV)-isopropoxide
Benazir Fazlioglu Yalcin, Dundar E. Yilmaz, Adri CT van Duin +1
The metal-organic (MO) compound titanium(IV)-isopropoxide (Ti(OiPr)4, TTIP) has tremendous technological relevance for thin film growth and coating technologies, offering a low-tem…
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI
Mike Pols, Tobias Hilpert, Ivo Filot +3
The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the com…
A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium -- the role of grain boundaries
Chidozie Onwudinanti, Mike Pols, Geert Brocks +4
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it…
Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
Jordan J. Winetrout, Krishan Kanhaiya, Joshua Kemppainen +7
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials scie…
Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics study
Mike Pols, José Manuel Vicent-Luna, Ivo Filot +2
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation…
Wafer-Scale Lateral Self-assembly of Mosaic Ti3C2Tx (MXene) Monolayer Films
Mehrnaz Mojtabavi, Armin VahidMohammadi, Davoud Hejazi +3
Bottom-up assembly of two-dimensional (2D) materials into macroscale morphologies with emergent properties requires control of the material surroundings, so that energetically favo…
Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films
Danielle Reifsnyder Hickey, Nadire Nayir, Mikhail Chubarov +9
Engineering atomic-scale defects is crucial for realizing wafer-scale, single-crystalline transition metal dichalcogenide monolayers for electronic devices. However, connecting ato…
CLAIMED: A CLAssification-Incorporated Minimum Energy Design to explore a multivariate response surface with feasibility constraints
Mert Y. Sengul, Yao Song, Linglin He +3
Motivated by the problem of optimization of force-field systems in physics using large-scale computer simulations, we consider exploration of a deterministic complex multivariate r…
On the origin of non-classical ripples in draped graphene sheets
Riju Banerjee, Tomotaroh Granzier-Nakajima, Aditya Lele +8
Ever since the discovery of graphene and subsequent explosion of interest in single atom thick materials, studying their mechanical properties has been an active area of research.…
Atomistic scale analysis of the carbonization process for C/H/O/N-based polymers with the ReaxFF reactive force field
Malgorzata Kowalik, Chowdhury Ashraf, Behzad Damirchi +3
During the carbonization process of raw polymer precursors, graphitic structures can evolve. The presence of these graphitic structures affects mechanical properties of the carboni…
Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation
Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein +2
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologie…
Mechanical response of all-MoS2 single-layer hetrostructures: A ReaxFF investigation
B Mortazavi, A Ostadhossein, T Rabczuk +1
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning…
Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modelling for MoS2
Bohayra Mortazavi, Romain Quey, Alireza Ostadhossein +4
Transition metal dichalcogenides (TMDs) represent a large family of high-quality 2D materials with attractive electronic, thermal, chemical, and mechanical properties. Chemical vap…