Journal Article

FZJ-2016-04539

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Constraints on phase stability, defect energies, and elastic constants of metals described by EAM-type potentials

Sukhomlinov, S. ; Müser, M. (Corresponding author)FZJ*

2016
IOP Publ. Bristol

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Please use a persistent id in citations: doi:10.1088/0953-8984/28/39/395701

Abstract: We demonstrate that the embedded-atom method and related potentials predict many dimensionless properties of simple metals to depend predominantly on a single coefficient μ, which typically lies between 0.3 and 0.45. Among other relations presented in this work, we find that ${{E}_{\text{c}}}\propto {{Z}^{\mu}}$ , ${{E}_{\text{v}}}/{{E}_{\text{c}}}=\mu $ , and $G/B\propto \mu $ hold within 25% accuracy and also find a linear dependence of the melting temperature on μ. The used variables are cohesive energy E c, coordination number Z, vacancy energy E v, and bulk modulus B, while G is the average of ordinary and tetragonal shear modulus. We provide analytical arguments for these findings, which are obeyed reasonably well by several metals.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2016

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; National-Konsortium ; Nationallizenz ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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