Bohumir Jelinek

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

A set of modified embedded atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element’s MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.

Modified embedded-atom method interatomic potentials for the Mg-Al alloy system

We developed modified embedded-atom method (MEAM) interatomic potentials for the

Atomistic modelling of fatigue crack growth and dislocation structuring in FCC crystals

\mathrm{Mg}\text{\ensuremath{-}}\mathrm{Al}

Melting tungsten nanoparticles : a molecular dynamics study

alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy, equilibrium atomic volume, and bulk modulus, were used to determine the MEAM parameters. Face-centered cubic, hexagonal close packed, and cubic rock salt structures were used as the reference structures for Al, Mg, and

Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

\mathrm{MgAl}

Micromechanical modeling of discontinuous shear thickening in granular media-fluid suspension

, respectively. The applicability of these MEAM potentials to atomistic simulations for investigating

Generalized hierarchical search in the ISIP ASR system

\mathrm{Mg}\text{\ensuremath{-}}\mathrm{Al}

Molecular Dynamics Study of Temperature Effects on Electrokinetic Transport in Si Nanochannel

alloys was demonstrated by performing simulations on Mg and Al atoms in a variety of geometries. These MEAM potentials were used to calculate the adsorption energies of Al and Mg atoms on

Large‐Scale Simulation of Dendritic Solidification

\mathrm{Al}\phantom{\rule{0.3em}{0ex}}(111)

Investigating robustness of interatomic potentials with universal interface

and