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University of Notre Dame\\ |
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Notre Dame, Indiana 46556} |
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\date{\today} |
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\date{September 20, 2004} |
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\maketitle |
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\begin{abstract} |
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$i$ is simply the linear sum of density contributions of all the other |
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atoms. |
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|
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The {\sc eam} force field illustrates an additional feature of {\sc |
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oopse}. Foiles, Baskes and Daw fit {\sc eam} potentials for Cu, Ag, |
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Au, Ni, Pd, Pt and alloys of these metals.\cite{FBD86} These fits are |
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included in {\sc oopse} as the {\tt u3} variant of the {\sc eam} force |
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field. Voter and Chen reparamaterized a set of {\sc eam} functions |
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which do a better job of predicting melting points.\cite{Voter:87} |
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These functions are included in {\sc oopse} as the {\tt VC} variant of |
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the {\sc eam} force field. An additional set of functions (the |
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The {\sc eam} force field has a number of variants in the literature. |
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Foiles, Baskes and Daw fit {\sc eam} potentials for Cu, Ag, Au, Ni, |
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Pd, Pt and alloys of these metals.\cite{FBD86} These fits are included |
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in {\sc oopse} as the {\tt u3} variant of the {\sc eam} force field. |
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Voter and Chen reparamaterized a set of {\sc eam} functions which do a |
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better job of predicting melting points.\cite{Voter:87} These |
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functions are included in {\sc oopse} as the {\tt VC} variant of the |
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{\sc eam} force field. An additional set of functions (the |
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``Universal 6'' functions) are included in {\sc oopse} as the {\tt u6} |
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variant of {\sc eam}. For example, to specify the Voter-Chen variant |
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of the {\sc eam} force field, the user would add the {\tt |
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forceFieldVariant = "VC";} line to the meta-data file. |
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variant of {\sc eam}. In general, to specify one variant of a force |
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field, the user would need a single line in the meta-data file to |
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select the {\tt forceFieldVariant}. For example, to specify the |
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Voter-Chen variant of the {\sc eam} force field, the user would add |
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the {\tt forceFieldVariant = "VC";} line to the meta-data file. |
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|
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The potential files used by the {\sc eam} force field are in the |
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standard {\tt funcfl} format, which is the format utilized by a number |
