Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials
Wright-Patterson Air Force Base · University of Akron
Indexed incrossref
Abstract
Molecular dynamics and Monte Carlo simulations often rely on Lennard-Jones (LJ) potentials for nonbond interactions. We present 12−6 and 9−6 LJ parameters for several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt) which reproduce densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (
Citation impact
1,134
total citations
- FWCI
- 6.75
- Percentile
- 100%
- References
- 57
Citations per year
Authors
4Topics & keywords
Topics
Keywords
- Cubic crystal system
- Molecular dynamics
- Monte Carlo method
- Chemical physics
- Embedded atom model
- Materials science
- Anisotropy
- Molecule
UN Sustainable Development Goals
- Affordable and clean energy
No related works found for this paper.