Calculation of grain boundary energies and structures in copper [001] twist boundaries using the modified embedded atom method

Journal Article · Sat Jun 15 04:00:00 EDT 1996 · Scripta Materialia

DOI:https://doi.org/10.1016/1359-6462(96)00072-3· OSTI ID:271729

Seki, Akira; Hellman, O; Tanaka, Shunichiro ^[1]

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1. JRDC, Yokohama (Japan)

The embedded atom method (EAM) was developed by Daw and Baskes as a semi-empirical means of computing the total energy of a given structure. Recently, Baskes proposed the modified embedded atom method (MEAM), in which the calculation of the local electron density includes the angles between the neighbor atoms. This means that the potential includes the angular dependent terms. The aim of this study is to calculate the structures and energies of the 0--45{degree} [001] twist boundaries in Cu using both MEAM and EAM potentials. Particularly, the correlation between energy and twist angle for each potential is examined. A comparison of the results obtained by means of these two potential descriptions enables us to draw the conclusion that the angular dependency on potentials is important even for fcc metals which have a close packed structure. In these calculations, the coordinates of the atoms are adjusted using a conjugate gradient method to find a local minimum in the potential energy.

• OSTI ID: 271729
• Journal Information: Scripta Materialia, Journal Name: Scripta Materialia Journal Issue: 12 Vol. 34; ISSN 1359-6462; ISSN XZ503X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CALCULATION METHODS
COPPER
CORRELATIONS
ELECTRON DENSITY
ENERGY
GRAIN BOUNDARIES
INCIDENCE ANGLE
POTENTIAL ENERGY