New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals

• Authors: Xin Qi , Xue-Song Yan , Lei Yang
• Languages of publication: EN

Abstracts

EN

New parameters of nearest-neighbor EAM (1N-EAM), n-th neighbor EAM (NN-EAM), and the second-moment approximation to the tight-binding (TB-SMA) potentials are obtained by fitting experimental data at different temperatures. In comparison with the available many-body potentials, our results suggest that the 1N-EAM potential with the new parameters is the best description of atomic interactions in studying the thermal expansion of noble metals. For mechanical properties, it is suggested that the elastic constants should be calculated in the experimental zero-stress states for all three potentials. Furthermore, for NNEAM and TB-SMA potentials, the calculated results approach the experimental data as the range of the atomic interaction increases from the first-neighbor to the sixth-neighbor distance.

Keywords

EN

Thermal and mechanical properties; Many-body potentials; Molecular dynamics simulation; Noble metals

Discipline

• 65.40.De: Thermal expansion; thermomechanical effects
• 34.20.Cf: Interatomic potentials and forces
• 62.20.de: Elastic moduli

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2010
• Volume: 8
• Issue: 5
• Pages: 804-810

Dates

published

1 - 10 - 2010

online

22 - 7 - 2010

Contributors

author

Xin Qi

author

Xue-Song Yan

author

Lei Yang

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Identifiers

DOI

10.2478/s11534-009-0153-2