On the public citation graph
Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation
0 signed · 166 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/maco.19960471205openalex-snapshot
High temperature Corrosion behaviour of iron aluminides and iron‐aluminium‐chromium alloys
inferredcites →https://doi.org/10.1002/pssa.2211020262openalex-snapshot
Ferromagnetic Anomalies in the Surface of Single Crystals of the FeNi System
inferredcites →https://doi.org/10.1006/jcph.1995.1039openalex-snapshot
Fast Parallel Algorithms for Short-Range Molecular Dynamics
inferredcites →https://doi.org/10.1007/bf02648485openalex-snapshot
Enthalpies of formation of Ni3Al: Experiment versus theory
inferredcites →https://doi.org/10.1007/s002160050382openalex-snapshot
AES and LEED investigation of Al segregation and oxidation of the (100) face of Fe 85 Al 15 single crystals
inferredcites →https://doi.org/10.1007/s11085-005-1954-3openalex-snapshot
Interfacial Segregation, Pore Formation, and Scale Adhesion on NiAl Alloys
inferredcites →https://doi.org/10.1007/s11244-012-9796-0openalex-snapshot
Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method
inferredcites →https://doi.org/10.1007/s11661-999-0248-9openalex-snapshot
Temperature and composition dependence of the elastic constants of Ni3Al
inferredcites →https://doi.org/10.1016/0001-6160(55)90038-9openalex-snapshot
The heats of formation in the systems titanium-aluminium and titanium-iron
inferredcites →https://doi.org/10.1016/0039-6028(90)90411-zopenalex-snapshot
Surface structure of NiAl(111) determined by ion scattering and scanning tunneling microscopy
inferredcites →https://doi.org/10.1016/0039-6028(95)90022-5openalex-snapshot
Composition and structure of the (100) and (110) surfaces of FeAl
inferredcites →https://doi.org/10.1016/j.actamat.2004.02.014openalex-snapshot
Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
inferredcites →https://doi.org/10.1016/j.combustflame.2011.10.022openalex-snapshot
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
inferredcites →https://doi.org/10.1016/j.commatsci.2006.04.012openalex-snapshot
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
inferredcites →https://doi.org/10.1016/j.corsci.2007.12.012openalex-snapshot
A comparison of the oxidation behaviours of Al2O3 formers and Cr2O3 formers at 700°C – Oxide solid solutions acting as a template for nucleation
inferredcites →https://doi.org/10.1016/j.corsci.2010.06.019openalex-snapshot
High temperature oxidation of Fe–Al and Fe–Cr–Al alloys: The role of Cr as a chemically active element
inferredcites →https://doi.org/10.1016/j.corsci.2011.02.034openalex-snapshot
Internal oxidation and phase transformations of multi-phase Fe–Ni–Al and Fe–Ni–Al–Cr alloys induced by KCl corrosion
inferredcites →https://doi.org/10.1016/j.ijhydene.2011.02.035openalex-snapshot
Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
inferredcites →https://doi.org/10.1016/s0039-6028(01)00947-5openalex-snapshot
Composition of the (110) surface of the Fe–Ni 34 at.% alloy: a study by low-energy ion scattering
inferredcites →https://doi.org/10.1016/s0039-6028(96)01594-4openalex-snapshot
Oxidation of low-index FeAl surfaces
inferredcites →https://doi.org/10.1016/s0039-6028(98)00363-xopenalex-snapshot
The surface energy of metals
inferredcites →https://doi.org/10.1016/s0039-6028(98)00370-7openalex-snapshot
Segregation phenomena on surfaces of the ordered bimetallic alloy FeAl
inferredcites →https://doi.org/10.1016/s0966-9795(01)00058-9openalex-snapshot
Phase equilibria and stability of ordered BCC phases in the Fe-rich portion of the Fe–Al system
inferredcites →https://doi.org/10.1016/s1359-6454(01)00287-7openalex-snapshot
Atomic scale structure of sputtered metal multilayers
inferredcites →https://doi.org/10.1021/j100161a070openalex-snapshot
Charge equilibration for molecular dynamics simulations
inferredcites →https://doi.org/10.1021/ja00275a013openalex-snapshot
Electronegativity-equalization method for the calculation of atomic charges in molecules
inferredcites →https://doi.org/10.1021/jp004368uopenalex-snapshot
ReaxFF: A Reactive Force Field for Hydrocarbons
inferredcites →https://doi.org/10.1021/jp0276303openalex-snapshot
ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
inferredcites →https://doi.org/10.1021/jp101332kopenalex-snapshot
Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
inferredcites →https://doi.org/10.1021/jp802134xopenalex-snapshot
Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts
inferredcites →https://doi.org/10.1021/jp9035056openalex-snapshot
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
inferredcites →https://doi.org/10.1021/jp911867ropenalex-snapshot
Development of a Transferable Reactive Force Field for Cobalt
inferredcites →https://doi.org/10.1063/1.1709399openalex-snapshot
Surface Self-Diffusion and Surface Energy of Nickel
inferredcites →https://doi.org/10.1063/1.1713062openalex-snapshot
Elastic Constants of a (73.8% Ni-26.2% Fe) Ferromagnetic Alloy
inferredcites →https://doi.org/10.1063/1.3050278openalex-snapshot
Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field
inferredcites →https://doi.org/10.1063/1.3323103openalex-snapshot
Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
inferredcites →https://doi.org/10.1063/1.442716openalex-snapshot
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
inferredcites →https://doi.org/10.1063/1.448118openalex-snapshot
Molecular dynamics with coupling to an external bath
inferredcites →https://doi.org/10.1063/1.481208openalex-snapshot
A reactive potential for hydrocarbons with intermolecular interactions
inferredcites →https://doi.org/10.1063/1.555788openalex-snapshot
Thermodynamic Properties of Selected Binary Aluminum Alloy Systems
inferredcites →https://doi.org/10.1088/0953-8984/17/23/014openalex-snapshot
A charge transfer ionic–embedded atom method potential for the O–Al–Ni–Co–Fe system
inferredcites →https://doi.org/10.1088/1742-6596/340/1/011001openalex-snapshot
5th European Conference on Neutron Scattering
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.29.6443openalex-snapshot
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
inferredcites →https://doi.org/10.1103/physrevb.34.6770openalex-snapshot
Atomic structure of alloy surfaces. II. Ni3 Al{111}
inferredcites →https://doi.org/10.1103/physrevb.37.6991openalex-snapshot
New empirical approach for the structure and energy of covalent systems
inferredcites →https://doi.org/10.1103/physrevb.42.9458openalex-snapshot
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
inferredcites →https://doi.org/10.1103/physrevb.50.11996openalex-snapshot
Electrostatic potentials for metal-oxide surfaces and interfaces
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.53.2291openalex-snapshot
Simultaneous magnetic and chemical order-disorder phenomena in Fe3 Ni, FeNi, and FeNi3
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.54.r5275openalex-snapshot
Segregation-induced subsurface restructuring of FeAl(100)
inferredcites →https://doi.org/10.1103/physrevb.69.035402openalex-snapshot
Modified charge transfer–embedded atom method potential for metal/metal oxide systems
inferredcites →https://doi.org/10.1103/physrevb.78.085420openalex-snapshot
Molecular dynamics simulation study of nanoscale passive oxide growth on Ni-Al alloy surfaces at low temperatures
inferredcites →https://doi.org/10.1103/physrevb.81.235404openalex-snapshot
Reactive forcefield for simulating gold surfaces and nanoparticles
inferredcites →https://doi.org/10.1103/physrevlett.104.155502openalex-snapshot
Embrittlement of Metal by Solute Segregation-Induced Amorphization
inferredcites →https://doi.org/10.1103/physrevlett.54.566openalex-snapshot
Rippled Relaxation in the (110) Surface of the Ordered Metallic Alloy NiAl
inferredcites →https://doi.org/10.1103/physrevlett.59.2666openalex-snapshot
Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.99.148303openalex-snapshot
Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
inferredcites →https://doi.org/10.1116/1.3664078openalex-snapshot
Compact tool for deposition of composition spread alloy films
inferredcites →https://doi.org/10.1140/epjb/e2008-00378-3openalex-snapshot
Development of a ReaxFF description for gold
inferredcites →https://doi.org/10.1140/epjb/e2011-10839-1openalex-snapshot
Efficient approach to metal/metal oxide interfaces within variable charge model
inferredcites →https://doi.org/10.1361/105497198770342562openalex-snapshot
Enthalpies of formation of AlNi: Experiment versus theory
inferredcites →https://doi.org/10.1557/mrs.2012.96openalex-snapshot
Computational aspects of many-body potentials
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4646202openalex-extracted
New Insights on Clusters Stacking Mechanism within Medium Range in Fe-Al Amorphous Alloys
inferred← citeshttps://doi.org/10.2139/ssrn.4681162openalex-extracted
New Insights on Clusters Stacking Mechanism within Medium Range in Fe-Al Amorphous Alloys
inferred← citeshttps://doi.org/10.2139/ssrn.4801015openalex-extracted
Investigation of the Effect of Temperature and Applied Electric Field on the Aluminium-Water Reaction by Reaxff Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/9783527680696.ch2openalex-snapshot
Numerical Simulation of Individual Metallic Nanoparticles
inferred← citeshttps://doi.org/10.1002/jcc.23970openalex-snapshot
The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube
inferred← citeshttps://doi.org/10.1002/jccs.201800371openalex-snapshot
Thermal characterization and kinetic analysis of nano‐ and micro‐Al/NiO thermites: Combined experimental and molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1002/pssa.202400449openalex-snapshot
Characterization and High‐Frequency Applications of Barium Antimonide Thin Films for Voltage‐Controlled Negative Capacitance and 6G Technology
inferred← citeshttps://doi.org/10.1007/978-3-319-44680-6_118openalex-snapshot
Interatomic Potentials for Nuclear Materials
inferred← citeshttps://doi.org/10.1007/978-3-319-50257-1_118-1openalex-snapshot
Interatomic Potentials for Nuclear Materials
inferred← citeshttps://doi.org/10.1007/s10562-024-04804-wopenalex-snapshot
Catalytic Decomposition of Toluene over Fe2O3 Nanocluster During Chemical Looping Gasification (CLG): ReaxFF MD Approach
inferred← citeshttps://doi.org/10.1007/s11249-019-1249-5openalex-snapshot
Relating Tribological Performance and Tribofilm Formation to the Adsorption Strength of Surface-Active Precursors
inferred← citeshttps://doi.org/10.1007/s11665-024-09469-5openalex-snapshot
Mechanical Response and Plastic Deformation in the B2-NiAl/Fe Interface: Molecular Dynamics Analysis
inferred← citeshttps://doi.org/10.1007/s11705-015-1545-zopenalex-snapshot
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
inferred← citeshttps://doi.org/10.1007/s40194-025-02025-2openalex-snapshot
Effect of vacuum brazing and rotary friction welding on microstructure and mechanical properties of laminated steel and nickel alloy joints
inferred← citeshttps://doi.org/10.1007/s40195-020-01004-4openalex-snapshot
Molecular Dynamics Study of Tension Process of Ni-Based Superalloy
inferred← citeshttps://doi.org/10.1007/s40962-023-01213-4openalex-snapshot
Microstructure Evolution and Properties Improvement of Fe-Containing Scrap Brass Alloy by Al Microalloying and Dispersion Distribution Regulation
inferred← citeshttps://doi.org/10.1016/j.actamat.2014.09.047openalex-snapshot
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field
inferred← citeshttps://doi.org/10.1016/j.actamat.2025.120712openalex-snapshot
Re Enhancement Effects: Development of a Reaxffnialre Reactive Force Field for Ni-Based Superalloys
inferred← citeshttps://doi.org/10.1016/j.actamat.2025.121832openalex-snapshot
Atomic-scale mechanism of iron crystallization during hydrogen reduction revealed by an accurate deep-learning force field
inferred← citeshttps://doi.org/10.1016/j.actamat.2026.122809openalex-snapshot
Contribution of chemically disordered second phases and coherent interfaces to the biased defect flow at the early stage of irradiation in steels
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.149519openalex-snapshot
The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.150097openalex-snapshot
Effect of Al doping on the early-stage oxidation of Ni-Al alloys: A ReaxFF molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.152300openalex-snapshot
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153294openalex-snapshot
Strain-modulated initial oxidation of Al(1-)Ni alloy surface
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.159559openalex-snapshot
Deciphering the orientation-dependent growth of the internal oxide precipitates in Fe-9Cr alloy exposed to supercritical water via advanced characterization and atomic simulation
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.160549openalex-snapshot
Investigation of the effect of temperature and applied electric field on the aluminum-water reaction by ReaxFF molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.apsusc.2025.162821openalex-snapshot
Effect of Fe content on corrosion behavior of heat-resistance alloys in high-temperature supercritical carbon dioxide
inferred← citeshttps://doi.org/10.1016/j.commatsci.2016.10.009openalex-snapshot
Reaction characteristics and iron aluminides products analysis of planar interfacial Al/α-Fe2O3 nanolaminate
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110087openalex-snapshot
Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110215openalex-snapshot
Effect of alloying elements on hydrogen enhanced decohesion in bcc iron
inferred← citeshttps://doi.org/10.1016/j.commatsci.2024.113382openalex-snapshot
Atomic insights into the oxidation behavior of NiAl alloys in oxygen environments: A ReaxFF molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.commatsci.2024.113420openalex-snapshot
Oxidation behavior of Fe-Ni Invar alloy under high pressure: A ReaxFF molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.114404openalex-snapshot
Reactive molecular dynamics for modeling combustion of metal-alloy nanoparticles: Computational study with educational integration
inferred← citeshttps://doi.org/10.1016/j.commatsci.2026.114577openalex-snapshot
ReaxFF parameter optimization for β-Ga₂O₃ MD simulations using Gaussian process Bayesian optimization
inferred← citeshttps://doi.org/10.1016/j.corsci.2023.111438openalex-snapshot
Effect of Fe on the oxidation, sulfidation and carburization behaviors of alloys in CO2 containing SO2
inferred← citeshttps://doi.org/10.1016/j.corsci.2025.113507openalex-snapshot
Grain boundary versus grain interior aqueous corrosion in iron-phosphorous and iron-copper binary ferritic alloys
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.12.013openalex-snapshot
Molecular dynamics study on core-shell structure stability of aluminum encapsulated by nano-carbon materials
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.03.047openalex-snapshot
Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.141864openalex-snapshot
ReaxFF parameter optimization and reactive molecular dynamics simulation of cadmium metal
inferred← citeshttps://doi.org/10.1016/j.eml.2017.12.007openalex-snapshot
Do Nickel and Iron catalyst nanoparticles affect the mechanical strength of carbon nanotubes?
inferred← citeshttps://doi.org/10.1016/j.energy.2024.133726openalex-snapshot
Atomistic insight into the interfacial reaction and evolution between FeCr alloys and supercritical CO2 with impurities
inferred← citeshttps://doi.org/10.1016/j.engfailanal.2025.109706openalex-snapshot
Effect of tensile strain on the early oxidation of the nickel-based high-temperature alloy γ’-Ni3Al: Insights from ReaxFF molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.fuproc.2022.107181openalex-snapshot
Insights into reactive behaviors and mechanisms of nickel-based oxygen carriers doped by Fe/Co during chemical looping combustion from multiple-scale molecular modeling combined with experiments
inferred← citeshttps://doi.org/10.1016/j.ijimpeng.2021.103905openalex-snapshot
Mechanical response of kerogen at high strain rates
inferred← citeshttps://doi.org/10.1016/j.jallcom.2023.169746openalex-snapshot
Revealing the role of SO2 in the high-temperature corrosion diffusion of two superalloys in CO2 through molecular dynamics and thermal stability
inferred← citeshttps://doi.org/10.1016/j.jiec.2017.08.035openalex-snapshot
Reaction characteristics of Ni–Al nanolayers by molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.jmrt.2023.04.038openalex-snapshot
Development of a Ni–Al reactive force field for Ni-based superalloy: revealing electrostatic effects on mechanical deformation
inferred← citeshttps://doi.org/10.1016/j.jmrt.2026.05.013openalex-snapshot
Atomic insights into the oxidation-induced softening of Fe-Ni nanowires
inferred← citeshttps://doi.org/10.1016/j.jnoncrysol.2024.123016openalex-snapshot
New insights on clusters stacking mechanism within medium range in Fe-Al amorphous alloys
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2021.124886openalex-snapshot
Hydrogen evolution reaction in an alkaline environment through nanoscale Ni, Pt, NiO, Fe/Ni and Pt/Ni surfaces: Reactive molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.108756openalex-snapshot
A ReaxFF molecular dynamics study of the micro-dynamic oxidation behavior of Ni-Al alloys
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.109170openalex-snapshot
Unveiling inherent features of medium-range connections between atomic clusters in Fe-Ni amorphous alloys
inferred← citeshttps://doi.org/10.1016/j.mtla.2023.101686openalex-snapshot
Dynamics of intermetallics formation in the Al/Ni reactive wetting system
inferred← citeshttps://doi.org/10.1016/j.mtla.2024.102291openalex-snapshot
An atomic-level insight in the transition from non-reactive to reactive wetting using molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.mtphys.2025.101903openalex-snapshot
Modeling strategies for hydrogen reduction of high-purity metals: From DFT to ReaxFF and machine learning
inferred← citeshttps://doi.org/10.1016/j.physleta.2015.09.041openalex-snapshot
Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2024.101359openalex-snapshot
Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys
inferred← citeshttps://doi.org/10.1016/j.polymer.2017.03.012openalex-snapshot
Molecular dynamics modeling of PPTA crystallite mechanical properties in the presence of defects
inferred← citeshttps://doi.org/10.1016/j.polymer.2017.09.037openalex-snapshot
A molecular dynamics-based analysis of the influence of strain-rate and temperature on the mechanical strength of PPTA crystallites
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2014.03.016openalex-snapshot
High-temperature elastic anisotropy of B2-type FeAl
inferred← citeshttps://doi.org/10.1016/j.surfcoat.2025.133092openalex-snapshot
From O adsorption to Fe oxide growth: Benchmarking reactive force fields and universal machine learning interatomic potentials against DFT for BCC Fe surface oxidation
inferred← citeshttps://doi.org/10.1016/j.triboint.2025.111465openalex-snapshot
Multiscale exploration of oxidation kinetics of nickel-based alloys under force-chemical coupling: ReaxFF-MD simulations and nanoindentation experiments
inferred← citeshttps://doi.org/10.1016/j.triboint.2026.112175openalex-snapshot
Temperature-dependent mechanisms governing the friction-induced oxidation behaviour of nickel-based single-crystal superalloys: Wide-temperature-range experiments and ReaxFF-MD simulations
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05461openalex-snapshot
Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c00228openalex-snapshot
Reactive Potential for the Simulation of Active Brazing of a Ceramic–Metal Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b00786openalex-snapshot
Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c02858openalex-snapshot
Surface Segregation of Liquid Metal Plasma-Facing Component Alloys: A ReaxFF Investigation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b06620openalex-snapshot
Diffusion, Nucleation, and Self-Optimization in the Forming Process of Graphene in Annealed Nickel–Carbon Alloy
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b01088openalex-snapshot
Responses of Core–Shell Al/Al 2 O 3 Nanoparticles to Heating: ReaxFF Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b02940openalex-snapshot
Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acsaenm.5c00272openalex-snapshot
Nickel-Coated Aluminum Nanoparticles for Modulating Ignition Temperature: Interfacial Chemistry and Mechanism
inferred← citeshttps://doi.org/10.1021/acsami.6c08171openalex-snapshot
Atomistic Insights into Initial Oxidation and Mechanical Degradation of FeCoNiCrAl High-Entropy Alloy
inferred← citeshttps://doi.org/10.1021/acsnano.1c00650openalex-snapshot
Single-Step Direct Laser Writing of Multimetal Oxygen Evolution Catalysts from Liquid Precursors
inferred← citeshttps://doi.org/10.1021/cr500524copenalex-snapshot
Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field
inferred← citeshttps://doi.org/10.1021/ct300491dopenalex-snapshot
Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases
inferred← citeshttps://doi.org/10.1021/jp501925aopenalex-snapshot
Large-Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High-Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils
inferred← citeshttps://doi.org/10.1038/s41524-025-01527-3openalex-snapshot
Insights into defect cluster formation in non-stoichiometric wustite (Fe1−xO) at elevated temperatures: accurate force field from deep learning
inferred← citeshttps://doi.org/10.1038/s41598-023-31844-wopenalex-snapshot
Modeling of surface phenomena of liquid Al–Ni alloys using molecular dynamics
inferred← citeshttps://doi.org/10.1038/s41598-023-39129-yopenalex-snapshot
Author Correction: Modeling of surface phenomena of liquid Al–Ni alloys using molecular dynamics
inferred← citeshttps://doi.org/10.1038/sdata.2016.125openalex-snapshot
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
inferred← citeshttps://doi.org/10.1039/c5cp06108copenalex-snapshot
Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study
inferred← citeshttps://doi.org/10.1039/c8cp02591fopenalex-snapshot
Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys
inferred← citeshttps://doi.org/10.1039/c9nr00958bopenalex-snapshot
Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: experiments and ReaxFF simulations
inferred← citeshttps://doi.org/10.1039/d2ra07039aopenalex-snapshot
Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations
inferred← citeshttps://doi.org/10.1063/1.4812387openalex-snapshot
Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation
inferred← citeshttps://doi.org/10.1063/1.5112794openalex-snapshot
ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals
inferred← citeshttps://doi.org/10.1063/5.0175010openalex-snapshot
Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/5.0346030openalex-snapshot
Early-stage oxidation behavior and mechanical degradation of HfNbZrTiTa refractory high-entropy alloy
inferred← citeshttps://doi.org/10.1080/08927022.2018.1557333openalex-snapshot
Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations
inferred← citeshttps://doi.org/10.1088/1361-648x/aca250openalex-snapshot
Development of a ReaxFF potential for Au–Pd
inferred← citeshttps://doi.org/10.1088/1674-1056/26/5/056101openalex-snapshot
Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field
inferred← citeshttps://doi.org/10.1088/1674-1056/ac0901openalex-snapshot
Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy*
inferred← citeshttps://doi.org/10.1103/physrevmaterials.3.043605openalex-snapshot
Enabling QM-accurate simulation of dislocation motion in γ−Ni and α−Fe using a hybrid multiscale approach
inferred← citeshttps://doi.org/10.1111/jace.70333openalex-snapshot
Mechanical properties of nanoporous TiO 2 : Atomistic simulations and experiments
inferred← citeshttps://doi.org/10.1140/epjb/e2019-100243-6openalex-snapshot
Nickel coated carbon nanotubes in aluminum matrix composites: a multiscale simulation study
inferred← citeshttps://doi.org/10.1557/jmr.2013.66openalex-snapshot
Development of the ReaxFF reactive force field for aluminum–molybdenum alloy
inferred← citeshttps://doi.org/10.3390/catal11091129openalex-snapshot
Molecular Dynamics and Machine Learning in Catalysts
inferred← citeshttps://doi.org/10.3390/coatings9090557openalex-snapshot
Corrosion and Magnetization Analyses of Iron Encapsulated Aluminum Particles by Numerical Simulations
inferred← citeshttps://doi.org/10.37099/mtu.dc.etds/643openalex-snapshot
PARAMETRIC STUDY OF REAXFF SIMULATION PARAMETERS FOR MOLECULAR DYNAMICS MODELING OF REACTIVE CARBON GASES
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.