Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: MEAM potentials 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.

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The categories of this paper are: astro-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: nlin
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The categories of this paper are: q-bio
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The categories of this paper are: bayes-an
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The categories of this paper are: cmp-lg
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The categories of this paper are: supr-con
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The categories of this paper are: acc-phys
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The categories of this paper are: atom-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: eess
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The categories of this paper are: hep-ex
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The categories of this paper are: mtrl-th
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The categories of this paper are: funct-an
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The categories of this paper are: physics
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The categories of this paper are: hep-th