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Meeting 2014 TMS Annual Meeting & Exhibition
Symposium Progress Towards Rational Materials Design in the Three Decades Since the Invention of the Embedded Atom Method: An MPMD Symposium in Honor of Dr. Michael I Baskes
Presentation Title A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-atom Method
Author(s) Sasan Nouranian, Michael I. Baskes, Mark A. Tschopp, Steven R. Gwaltney, Mark F. Horstemeyer
On-Site Speaker (Planned) Sasan Nouranian
Abstract Scope An interatomic potential was developed for saturated hydrocarbons using the modified embedded-atom method (MEAM). The potential was parameterized by fitting to a large experimental and first-principles (FP) database consisting of bond distances/angles and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane as well as the potential energy curves of H2, CH, and C2 diatomics, hydrogen, methane, ethane, and propane dimers, and finally pressure-volume-temperature (PVT) data of a dense methane system. The MEAM-calculated atomization energies and geometries of linear alkanes, cycloalkanes, and free radicals were compared to those calculated by second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with great accuracy, comparable to or better than REBO or ReaxFF. The experimental PVT data for methane, ethane, propane, and butane systems with different densities were predicted reasonably well by MEAM.
Proceedings Inclusion? Planned: Publication Outside of TMS

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A History Of The Embedded Atom Method
A New Approach for Interatomic Potentials: Application to Tantalum
A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-atom Method
Analytic Bond-order Potentials for Dynamical Simulations
Analytic Bond-order Potentials for Fe and Fe-C
Atomic-scale Modeling of Dislocation Nucleation from FCC-BCC Interfaces
Atomic-scale Origins of Hydrogen Embrittlement in Fe and Ni
Atomistic Modeling of Radiation Damage in bcc Uranium
Atomistic Modeling of Thermodynamic Properties of Pu-Ga Alloys Based on the Invar Mechanism
Atomistic Potentials for Palladium-silver Hydrides
Bonding of Metallic Nanoparticles
Connecting Interatomic Potentials with Grain Boundary Energetics and Deformation
Correlating Microstructure and Ductile Fracture Toughness
Designing High-strength and Ductile Nanostructured Alloys with the Help of Computational Modeling
Development of EAM Potentials Suitable for Simulation of Crystal Defect and Liquid Properties
Effects of Vacancy on Generalized Stacking Fault Energy of Metals
Embedded Atom Method Insight into the Phase Stability of Alloys
Energetically-driven Approach for Evaluating Hydrogen Enhanced Localized Plasticity Versus Hydrogen Enhanced Decohesion Mechanisms in Iron
Ensuring Reliability, Reproducibility and Transferability in Atomistic Simulations: The Knowledgebase of Interatomic Models (openKIM.org)
F47: Atomistic Separation and Ordering at Equilibrium in High Temperature U-Zr Alloys
F48: Deformation Debris and Their Contribution to Hindering Dislocations - Atomistic Simulations in Aluminum
F49: Effect of the Berkovich Indenter Orientation on the Dislocation Nucleation Stresses Estimated from Nanoindentation
F50: Grain Size Dependent Mechanical Behavior and Deformation Mechanism in Nanocrystalline Copper
F51: Interatomic Potential Model that Covers Metallic, Covalent and Ionic Materials: 2NN MEAM + Qeq
F52: Strongly Anharmonic Phonon Dynamics of Cuprite Ag2O Studied by Inelastic Neutron Scattering and First Principles Molecular Dynamics Simulations
Fitting and Testing of Interatomic Potentials for Modeling Material Behavior in Extreme Environments
From First Principles Calculations to Low Fluence Irradiation Experiments in Uranium Alloys
Hydrogen Interactions with Uranium: A Thermal Desorption Study
Importance of Directional Bonding in Studies of Screw Dislocations in BCC Transition Metals
Improved Calculation of Vibrational Mode Lifetimes in Anharmonic Solids
Incorporating Design Methodology into the Interatomic Potential Design Process
Interatomic Forces in Iron
Interatomic Potentials for Metallic Systems: Recent Progress and Applications
Large-scale EAM Simulation Studies of Shock-induced Plasticity and Phase Transformations in fcc and bcc Metals
MEAM with Charge Transfer for TM Oxide Modeling
Mesoscale Phase-field Modeling of Cr Segregation on Grain Boundaries in Fe-Cr Alloys under Irradiation
Modelling Carbon with Transferable Empirical Potentials
Molecular Dynamics Study of Voids and Bubbles in BCC Uranium
On the Interaction of Radiation-induced Defects with Grain Boundaries in Cu
Origin of Unrealistic Blunting during Atomistic Simulation of Crack Propagation Based on MEAM Potentials
Plasticity and Phase Transition in Shocked Fe
Potentials Energy Surfaces from Atomic-scale Hamiltonians
Predicting Interfacial Interactions and Surface Chemistry Using Charge Optimized Many-body (COMB) Potentials
Quantitative Simulation of Surface Segregation Phenomena in Metallic Alloys Using the Modified Embedded Atom Method
Radiation-induced Super-quenching and Plasticity in Metallic Glasses
Resources for the Selection and Use of Interatomic Potentials in Atomistic Simulations
Role of Dislocation Junctions in Spall Initiation in Shocked Single Crystals
Role of Serrations in Twinning Propagation in HCP Materials
Simulations at Scale and Beyond
Simulations of Dislocation Motion at Experimentally Realistic Stresses
The Environment Dependent Dynamic Charge Potential

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