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Showing 1 to 20 of 24 for “"embedded atom method"”.
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First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W
… depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles …
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Semi-empirical and machine learned interatomic interaction potentials for zirconium: training, validation and application
The accuracy of interatomic interaction potentials--also known as force fields--is the main factor determining the physical soundness of molecular dynamics simulations and kinetic Monte Carlo simulations. Zirconium (Zr) is widely utilized in structural components of CANDU nuclear reactors. In this …
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Atomistic simulation of defect structure in Nb-Ti-Al
… were examined by computer simulation using the Embedded Atom Method. The site occupancies of the ternary B2 structure were determined and linked to the defect interaction energies of Ti and Al in Nb. The defect structures examined in each intermetallic included anti-phase boundaries, twins, …
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Database optimization algorithm for empirical potentials
… the testing set errors. A new binary modified embedded-atom method functional form is developed for Ti-O interactions where O is in the dilute limit. The optimal Ti-O potential are tested against a variety of structure properties to verify the transferability of the potential. We propose and …
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Atomistic model of void nucleation and growth during electromigration
… To help gain a better understanding of the atomistic processes involved in void formation under electromigration conditions we have used the Embedded Atom Method (BAM) to determine the structure and formation energies of small voids (up to 20 vacancies) in aluminum and copper both in bulk …
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Effects of Carbon on Fracture Mechanisms in Nanocrystalline BCC Iron - Atomistic Simulations
Atomistic computer simulations were performed using embedded atom method interatomic potentials in α-Fe with impurities and defects. The effects of intergranular carbon on fracture toughness and the mechanisms of fracture were investigated. It was found that as the average grain size changes …
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Shear-induced homogeneous deformation twinning in FCC aluminum and copper via automistic simulation
… by Mishin and by Ercolessi, based on the embedded atom method (EAM), and compared with published ab initio calculations. In copper close agreement is observed in the results given by the Mishin potential for both the ideal shear strength and local atomic relaxation during shear, although …
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Nanoscale solidification of metals by atomistic simulations: From nucleation to nanostructural evolution
… Fe (bcc) and Mg (hcp) is studied by million-atom molecular dynamics (MD) utilizing the second nearest neighbor modified embedded atom method (2NN-MEAM) potentials. Spontaneous homogenous nucleation from the melt was produced without any influence of pressure, free surface effects and …
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Molecular Statics Simulation in Aluminum
… by using the Molecular Statics Technique with atomic interactions described in terms of the Embedded Atom Method. It was found that aluminum is a ductile material in which the cracks generate dislocations, blunting the cracks. The blunting and the dislocation shielding reduce the local stress …
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The role of defects during precipitate growth in a Ni-45wt% Cr alloy
The defect structure, atomic structure, and energy of the interphase boundaries between an fcc matrix and a lath-shaped bcc precipitate in Ni-45 wt% Cr were investigated. The interfacial structure on the side facet of the precipitate consists of regular structural ledges and misfit dislocations. No …
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Atomistic Molecular Dynamics Studies of Grain Boundary Structure and Deformation Response in Metallic Nanostructures
… dynamics simulations and empirical interatomic force laws. The specific goals of the work include establishing how local grain boundary structure affects deformation behavior through the quantitative estimation of various plasticity mechanisms, such as dislocation emission and grain …
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Energetics Calculation of {10-12} Twin Nucleation and Growth in Magnesium and Alloys using Density Functional Theory and Atomistic Simulation
… (HCP) structures. The influence of solute atoms such as aluminum (Al), zinc (Zn), and yttrium (Y) on {"10" "1" ̅"2" } twin nucleation and growth in magnesium alloys remains unclear. In this work, we perform energetics calculation for {"10" "1" ̅"2" } twin nucleation and growth using …
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Mechanisms of Deformation and Fracture in TiAl: An Atomistic Simulation Study
… on the source of this limited ductility and on methods to improve this property. It has been found out experimentally that the strength and ductility of $gamma$-TiAl alloys can be affected by many different parameters, including alloy stoichiometry, heat treatment, deformation temperature, …
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A Novel Shape Memory Behavior of Single-crystalline Metal Nanowires
… nanowires. Molecular dynamics simulations with embedded-atom method (EAM) potentials are used. A novel shape memory effect and pseudoelastic behavior of single-crystalline FCC metal (Cu, Ni, and Au) nanowires are discovered. Specifically, upon tensile loading and unloading, these wires can …
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Developing a new interatomic potential and atomistic study of NiTiHf
… addressing this shortcoming. Among computational methods, molecular dynamics (MD) simulation as an atomistic method offers comprehensive means to explore microstructural phenomena that govern the behavior of material. An essential requirement for performing MD simulations is interatomic potential …
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Molecular Dynamics Simulations of the Mechanical Deformation Behavior of Face-Centered Cubic Metallic Nanowires
… to volume ratio, nanowires do not have the same atomic spacing as bulk materials. To account for this difference, prior to tensile loading, a minimization procedure was applied to find the equilibrium strain for each structure size and shape. Through visualization of the atomic energy before and …
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Atomistic simulation of dislocation core structures in B2 NiAl
… dislocations in B2 NiAI has been conducted using atomistic simulations with an embedded atom method (EAM) potential. New flexible boundary conditions and a new method of graphic representation of dislocation core structure have been employed. The main findings are the following: Core structures: …
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Modeling nonlinear material behavior at the nano and macro scales
Theoretical and computational methods have been used to study nonlinear effects in the mechanical response of materials at the nano and macro scales. These methods include, acoustoelastic theory, molecular dynamics and finite element models. The nonlinear indentation response of Ni thin films of …
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Modeling radiation-induced mixing at interfaces between low solubility metals
… under heavy ion or neutron radiation. An embedded atom method (EAM) interatomic potential is constructed to reproduce the main topological features of the experimental equilibrium phase diagram of the Cu-Nb system in both solid and liquid states. Compared with two previously available EAM …
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Computational Study of Low-friction Quasicrystalline Coatings via Simulations of Thin Film Growth of Hydrocarbons and Rare Gases
… (d-AlNiCo). Grand canonical Monte Carlo method is used to perform the simulations. We develop a set of classical interatomic many-body potentials which are based on the embedded-atom method to study the adsorption processes for hydrocarbons. Methane, propane, hexane, octane, and benzene …
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